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

C30H35N3O6S — CID 139031911

IUPACN-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C=Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m1/s1
InChIKeyRWAKEFQIDXFPPV-WENCSYSZSA-N
MW565.69 g/mol
LogP3.80
Rot. Bonds9

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

N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 139031911) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID139031911
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC NameN-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C=Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m1/s1
InChIKeyRWAKEFQIDXFPPV-WENCSYSZSA-N
XLogP3.80
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide 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
N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylmethanesulfonamide
CID 54621809
N-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
CID 54620433
N-[[(2S,3S)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 46904241
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
N-[[(2S,3R)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide
CID 46903812
N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54625554
N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 54620662
N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
CID 54621941
1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 54619662
N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclopropanecarboxamide
CID 54628766
2-(dimethylamino)-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylacetamide
CID 54623573

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 139031911) is N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(C=Cc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is RWAKEFQIDXFPPV-WENCSYSZSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-21-18-33(22(2)20-34)30(35)27-16-24(11-10-23-8-6-5-7-9-23)17-31-29(27)39-28(21)19-32(3)40(36,37)26-14-12-25(38-4)13-15-26/h5-17,21-22,28,34H,18-20H2,1-4H3/t21-,22+,28+/m1/s1.
What are the key properties of N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?
N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 565.69 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-phenylethenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 139031911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).