(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide

C215H324ClF3N22O36 — CID 159669514

IUPAC(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1C(=O)COc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cccc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC(C)(C)C(N)=O)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NC4CCOCC4)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C35H50ClN3O5.C35H49F2N3O5.C35H50FN3O5.C28H43N3O6.C28H45N3O5.C27H44N4O5.C27H43N3O5/c1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28;1-24(34(41)39-20-25-9-13-43-14-10-25)15-30-6-7-31(21-38-30)44-22-26-5-8-33-32(16-26)40(11-4-12-42-3)23-35(2,45-33)27-17-28(36)19-29(37)18-27;1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28;1-20(28(33)30-16-21-8-12-35-13-9-21)14-23-5-6-24(17-29-23)36-18-22-4-7-26-25(15-22)31(10-3-11-34-2)27(32)19-37-26;1-21(28(32)30-18-22-8-13-34-14-9-22)16-24-5-6-25(19-29-24)36-20-23-4-7-27-26(17-23)31(11-15-35-27)10-3-12-33-2;1-19(25(32)30-18-27(2,3)26(28)33)14-21-7-8-22(16-29-21)36-17-20-6-9-24-23(15-20)31(11-13-35-24)10-5-12-34-4;1-20(27(31)29-22-8-13-33-14-9-22)16-23-5-6-24(18-28-23)35-19-21-4-7-26-25(17-21)30(11-15-34-26)10-3-12-32-2/h4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40);5,8,16-19,24-25,30-31,38H,4,6-7,9-15,20-23H2,1-3H3,(H,39,41);4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40);4,7,15,20-21,23-24,29H,3,5-6,8-14,16-19H2,1-2H3,(H,30,33);4,7,17,21-22,24-25,29H,3,5-6,8-16,18-20H2,1-2H3,(H,30,32);6,9,15,19,21-22,29H,5,7-8,10-14,16-18H2,1-4H3,(H2,28,33)(H,30,32);4,7,17,20,22-24,28H,3,5-6,8-16,18-19H2,1-2H3,(H,29,31)/t25-,30+,31-,35?;24-,30-,31+,35?;25-,30+,31-,35?;20-,23-,24+;21-,24-,25+;19-,21+,22-;20-,23-,24+/m1010010/s1
InChIKeyMTUZNWNBHVOGGR-PPNCSUEXSA-N
MW3885.52 g/mol
LogP27.08
Rot. Bonds87

About (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide

(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide (PubChem CID 159669514) has the molecular formula C215H324ClF3N22O36 and a molecular weight of 3885.52 g/mol. Its IUPAC name is (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
PubChem CID159669514
Molecular FormulaC215H324ClF3N22O36
Molecular Weight3885.52 g/mol
Exact Mass3882.38
IUPAC Name(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide
SMILESCOCCCN1C(=O)COc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cccc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC(C)(C)C(N)=O)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NC4CCOCC4)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21
InChIInChI=1S/C35H50ClN3O5.C35H49F2N3O5.C35H50FN3O5.C28H43N3O6.C28H45N3O5.C27H44N4O5.C27H43N3O5/c1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28;1-24(34(41)39-20-25-9-13-43-14-10-25)15-30-6-7-31(21-38-30)44-22-26-5-8-33-32(16-26)40(11-4-12-42-3)23-35(2,45-33)27-17-28(36)19-29(37)18-27;1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28;1-20(28(33)30-16-21-8-12-35-13-9-21)14-23-5-6-24(17-29-23)36-18-22-4-7-26-25(15-22)31(10-3-11-34-2)27(32)19-37-26;1-21(28(32)30-18-22-8-13-34-14-9-22)16-24-5-6-25(19-29-24)36-20-23-4-7-27-26(17-23)31(11-15-35-27)10-3-12-33-2;1-19(25(32)30-18-27(2,3)26(28)33)14-21-7-8-22(16-29-21)36-17-20-6-9-24-23(15-20)31(11-13-35-24)10-5-12-34-4;1-20(27(31)29-22-8-13-33-14-9-22)16-23-5-6-24(18-28-23)35-19-21-4-7-26-25(17-21)30(11-15-34-26)10-3-12-32-2/h4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40);5,8,16-19,24-25,30-31,38H,4,6-7,9-15,20-23H2,1-3H3,(H,39,41);4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40);4,7,15,20-21,23-24,29H,3,5-6,8-14,16-19H2,1-2H3,(H,30,33);4,7,17,21-22,24-25,29H,3,5-6,8-16,18-20H2,1-2H3,(H,30,32);6,9,15,19,21-22,29H,5,7-8,10-14,16-18H2,1-4H3,(H2,28,33)(H,30,32);4,7,17,20,22-24,28H,3,5-6,8-16,18-19H2,1-2H3,(H,29,31)/t25-,30+,31-,35?;24-,30-,31+,35?;25-,30+,31-,35?;20-,23-,24+;21-,24-,25+;19-,21+,22-;20-,23-,24+/m1010010/s1
InChIKeyMTUZNWNBHVOGGR-PPNCSUEXSA-N
XLogP27.08
TPSA619.96 Ų
H-Bond Donors15
H-Bond Acceptors49
Rotatable Bonds87
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003885.52
LogP ≤ 527.08
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1049

Analyze (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide (CID 159669514) is (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide is COCCCN1C(=O)COc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cc(F)cc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cccc(Cl)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CC(C)(c2cccc(F)c2)Oc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC4CCOCC4)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@@H](C)C(=O)NCC(C)(C)C(N)=O)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NC4CCOCC4)NC3)cc21.COCCCN1CCOc2ccc(CO[C@@H]3CC[C@@H](C[C@H](C)C(=O)NCC4CCOCC4)NC3)cc21.
What is the InChIKey of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is MTUZNWNBHVOGGR-PPNCSUEXSA-N. The full InChI is InChI=1S/C35H50ClN3O5.C35H49F2N3O5.C35H50FN3O5.C28H43N3O6.C28H45N3O5.C27H44N4O5.C27H43N3O5/c1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28;1-24(34(41)39-20-25-9-13-43-14-10-25)15-30-6-7-31(21-38-30)44-22-26-5-8-33-32(16-26)40(11-4-12-42-3)23-35(2,45-33)27-17-28(36)19-29(37)18-27;1-25(34(40)38-21-26-12-16-42-17-13-26)18-30-9-10-31(22-37-30)43-23-27-8-11-33-32(19-27)39(14-5-15-41-3)24-35(2,44-33)28-6-4-7-29(36)20-28;1-20(28(33)30-16-21-8-12-35-13-9-21)14-23-5-6-24(17-29-23)36-18-22-4-7-26-25(15-22)31(10-3-11-34-2)27(32)19-37-26;1-21(28(32)30-18-22-8-13-34-14-9-22)16-24-5-6-25(19-29-24)36-20-23-4-7-27-26(17-23)31(11-15-35-27)10-3-12-33-2;1-19(25(32)30-18-27(2,3)26(28)33)14-21-7-8-22(16-29-21)36-17-20-6-9-24-23(15-20)31(11-13-35-24)10-5-12-34-4;1-20(27(31)29-22-8-13-33-14-9-22)16-23-5-6-24(18-28-23)35-19-21-4-7-26-25(17-21)30(11-15-34-26)10-3-12-32-2/h4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40);5,8,16-19,24-25,30-31,38H,4,6-7,9-15,20-23H2,1-3H3,(H,39,41);4,6-8,11,19-20,25-26,30-31,37H,5,9-10,12-18,21-24H2,1-3H3,(H,38,40);4,7,15,20-21,23-24,29H,3,5-6,8-14,16-19H2,1-2H3,(H,30,33);4,7,17,21-22,24-25,29H,3,5-6,8-16,18-20H2,1-2H3,(H,30,32);6,9,15,19,21-22,29H,5,7-8,10-14,16-18H2,1-4H3,(H2,28,33)(H,30,32);4,7,17,20,22-24,28H,3,5-6,8-16,18-19H2,1-2H3,(H,29,31)/t25-,30+,31-,35?;24-,30-,31+,35?;25-,30+,31-,35?;20-,23-,24+;21-,24-,25+;19-,21+,22-;20-,23-,24+/m1010010/s1.
What are the key properties of (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide?
(2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 3885.52 g/mol, XLogP of 27.08, 87 rotatable bonds, 15 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2S,5R)-5-[[2-(3-chlorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2R)-3-[(2S,5R)-5-[[2-(3-fluorophenyl)-4-(3-methoxypropyl)-2-methyl-3H-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-yl)propanamide;3-[[(2R)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methylpropanoyl]amino]-2,2-dimethylpropanamide;(2S)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2-methyl-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 159669514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).