N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide

C23H31N3O6S — CID 44505918

IUPACN-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1
InChIInChI=1S/C23H31N3O6S/c1-15-12-26(16(2)14-27)23(28)20-10-18(17-6-8-19(31-4)9-7-17)11-24-22(20)32-21(15)13-25(3)33(5,29)30/h6-11,15-16,21,27H,12-14H2,1-5H3/t15-,16+,21-/m0/s1
InChIKeyDDBBUVSULYVYCU-MRUHUIDDSA-N
MW477.58 g/mol
LogP1.87
Rot. Bonds7

About N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide

N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 44505918) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID44505918
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1
InChIInChI=1S/C23H31N3O6S/c1-15-12-26(16(2)14-27)23(28)20-10-18(17-6-8-19(31-4)9-7-17)11-24-22(20)32-21(15)13-25(3)33(5,29)30/h6-11,15-16,21,27H,12-14H2,1-5H3/t15-,16+,21-/m0/s1
InChIKeyDDBBUVSULYVYCU-MRUHUIDDSA-N
XLogP1.87
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 54628845
(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622198
(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622200
(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54622196
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(4-methylphenyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54618643
N-[[(2R,3R)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54626045
2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54623811
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44505288
(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54620481
N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyloxane-4-carboxamide
CID 54627744
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyloxane-4-carboxamide
CID 54627747
(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54626661

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide (CID 44505918) is N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide is COc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1.
What is the InChIKey of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is DDBBUVSULYVYCU-MRUHUIDDSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-15-12-26(16(2)14-27)23(28)20-10-18(17-6-8-19(31-4)9-7-17)11-24-22(20)32-21(15)13-25(3)33(5,29)30/h6-11,15-16,21,27H,12-14H2,1-5H3/t15-,16+,21-/m0/s1.
What are the key properties of N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide?
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 477.58 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 44505918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).