9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

C116H152ClFN12O28S — CID 162111872

IUPAC9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O.COC(=O)C1=C(CN2CCOC[C@H]2C(=O)NCCCCCCOc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2C(C(C)(C)C)C3)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COc1cc2c(cc1OCCCCCCN)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.COc1cc2c(cc1OCCCCCCNC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C46H52ClFN6O9S.C35H49N3O9.C25H34N2O5.C10H17NO5/c1-46(2,3)38-19-26-18-37(36(60-4)21-29(26)33-22-35(55)30(44(57)58)23-54(33)38)63-15-9-7-6-8-12-49-42(56)34-25-62-16-14-53(34)24-32-39(45(59)61-5)40(28-11-10-27(48)20-31(28)47)52-41(51-32)43-50-13-17-64-43;1-34(2,3)30-17-22-16-29(28(44-7)18-23(22)25-19-27(39)24(32(41)42)20-38(25)30)46-14-11-9-8-10-12-36-31(40)26-21-45-15-13-37(26)33(43)47-35(4,5)6;1-25(2,3)23-12-16-11-22(32-10-8-6-5-7-9-26)21(31-4)13-17(16)19-14-20(28)18(24(29)30)15-27(19)23;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h10-11,13,17-18,20-23,34,38,40H,6-9,12,14-16,19,24-25H2,1-5H3,(H,49,56)(H,51,52)(H,57,58);16,18-20,26,30H,8-15,17,21H2,1-7H3,(H,36,40)(H,41,42);11,13-15,23H,5-10,12,26H2,1-4H3,(H,29,30);7H,4-6H2,1-3H3,(H,12,13)/t34-,38?,40-;26-,30?;;7-/m00.0/s1
InChIKeyZGGJQMAQPBQYLT-VSJZVJMSSA-N
MW2249.07 g/mol
LogP16.62
Rot. Bonds37

About 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid (PubChem CID 162111872) has the molecular formula C116H152ClFN12O28S and a molecular weight of 2249.07 g/mol. Its IUPAC name is 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
PubChem CID162111872
Molecular FormulaC116H152ClFN12O28S
Molecular Weight2249.07 g/mol
Exact Mass2247.02
IUPAC Name9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O.COC(=O)C1=C(CN2CCOC[C@H]2C(=O)NCCCCCCOc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2C(C(C)(C)C)C3)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COc1cc2c(cc1OCCCCCCN)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.COc1cc2c(cc1OCCCCCCNC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C46H52ClFN6O9S.C35H49N3O9.C25H34N2O5.C10H17NO5/c1-46(2,3)38-19-26-18-37(36(60-4)21-29(26)33-22-35(55)30(44(57)58)23-54(33)38)63-15-9-7-6-8-12-49-42(56)34-25-62-16-14-53(34)24-32-39(45(59)61-5)40(28-11-10-27(48)20-31(28)47)52-41(51-32)43-50-13-17-64-43;1-34(2,3)30-17-22-16-29(28(44-7)18-23(22)25-19-27(39)24(32(41)42)20-38(25)30)46-14-11-9-8-10-12-36-31(40)26-21-45-15-13-37(26)33(43)47-35(4,5)6;1-25(2,3)23-12-16-11-22(32-10-8-6-5-7-9-26)21(31-4)13-17(16)19-14-20(28)18(24(29)30)15-27(19)23;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h10-11,13,17-18,20-23,34,38,40H,6-9,12,14-16,19,24-25H2,1-5H3,(H,49,56)(H,51,52)(H,57,58);16,18-20,26,30H,8-15,17,21H2,1-7H3,(H,36,40)(H,41,42);11,13-15,23H,5-10,12,26H2,1-4H3,(H,29,30);7H,4-6H2,1-3H3,(H,12,13)/t34-,38?,40-;26-,30?;;7-/m00.0/s1
InChIKeyZGGJQMAQPBQYLT-VSJZVJMSSA-N
XLogP16.62
TPSA508.39 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds37
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002249.07
LogP ≤ 516.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The IUPAC name of 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid (CID 162111872) is 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)O.COC(=O)C1=C(CN2CCOC[C@H]2C(=O)NCCCCCCOc2cc3c(cc2OC)-c2cc(=O)c(C(=O)O)cn2C(C(C)(C)C)C3)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.COc1cc2c(cc1OCCCCCCN)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.COc1cc2c(cc1OCCCCCCNC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The InChIKey is ZGGJQMAQPBQYLT-VSJZVJMSSA-N. The full InChI is InChI=1S/C46H52ClFN6O9S.C35H49N3O9.C25H34N2O5.C10H17NO5/c1-46(2,3)38-19-26-18-37(36(60-4)21-29(26)33-22-35(55)30(44(57)58)23-54(33)38)63-15-9-7-6-8-12-49-42(56)34-25-62-16-14-53(34)24-32-39(45(59)61-5)40(28-11-10-27(48)20-31(28)47)52-41(51-32)43-50-13-17-64-43;1-34(2,3)30-17-22-16-29(28(44-7)18-23(22)25-19-27(39)24(32(41)42)20-38(25)30)46-14-11-9-8-10-12-36-31(40)26-21-45-15-13-37(26)33(43)47-35(4,5)6;1-25(2,3)23-12-16-11-22(32-10-8-6-5-7-9-26)21(31-4)13-17(16)19-14-20(28)18(24(29)30)15-27(19)23;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h10-11,13,17-18,20-23,34,38,40H,6-9,12,14-16,19,24-25H2,1-5H3,(H,49,56)(H,51,52)(H,57,58);16,18-20,26,30H,8-15,17,21H2,1-7H3,(H,36,40)(H,41,42);11,13-15,23H,5-10,12,26H2,1-4H3,(H,29,30);7H,4-6H2,1-3H3,(H,12,13)/t34-,38?,40-;26-,30?;;7-/m00.0/s1.
What are the key properties of 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid has a molecular weight of 2249.07 g/mol, XLogP of 16.62, 37 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-aminohexoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-9-[6-[[(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carbonyl]amino]hexoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;6-tert-butyl-10-methoxy-9-[6-[[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]amino]hexoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 162111872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).