methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate

C30H38N4O8S — CID 143776124

IUPACmethyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(C(=O)NCC(=O)N2CCC(C3CCc4cc(OC)ccc4NC(=O)C3)CC2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C30H38N4O8S/c1-33(43(4,39)40)24-14-22(13-23(15-24)30(38)42-3)29(37)31-18-28(36)34-11-9-19(10-12-34)20-5-6-21-16-25(41-2)7-8-26(21)32-27(35)17-20/h7-8,13-16,19-20H,5-6,9-12,17-18H2,1-4H3,(H,31,37)(H,32,35)
InChIKeyCIJDUYPVBBQEJP-UHFFFAOYSA-N
MW614.72 g/mol
LogP2.44
Rot. Bonds8

About methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate

methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 143776124) has the molecular formula C30H38N4O8S and a molecular weight of 614.72 g/mol. Its IUPAC name is methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID143776124
Molecular FormulaC30H38N4O8S
Molecular Weight614.72 g/mol
Exact Mass614.24
IUPAC Namemethyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(C(=O)NCC(=O)N2CCC(C3CCc4cc(OC)ccc4NC(=O)C3)CC2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C30H38N4O8S/c1-33(43(4,39)40)24-14-22(13-23(15-24)30(38)42-3)29(37)31-18-28(36)34-11-9-19(10-12-34)20-5-6-21-16-25(41-2)7-8-26(21)32-27(35)17-20/h7-8,13-16,19-20H,5-6,9-12,17-18H2,1-4H3,(H,31,37)(H,32,35)
InChIKeyCIJDUYPVBBQEJP-UHFFFAOYSA-N
XLogP2.44
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-(2-ethylpiperidine-1-carbonyl)-5-fluoro-N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 71025514
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazole-5-carboxamide
CID 143776123
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 71025552
3-methoxy-N-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 90586455
CID 89199696
CID 89199696
N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 26500774
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55437017
2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-morpholin-4-ylethanone
CID 84596415
(7-methoxy-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl)carbamic acid
CID 138688553
N-[2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-N,7-dimethyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 25227048
4-methoxy-N-[2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)oxy]ethyl]benzamide
CID 172880287
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate (CID 143776124) is methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate is COC(=O)c1cc(C(=O)NCC(=O)N2CCC(C3CCc4cc(OC)ccc4NC(=O)C3)CC2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is CIJDUYPVBBQEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O8S/c1-33(43(4,39)40)24-14-22(13-23(15-24)30(38)42-3)29(37)31-18-28(36)34-11-9-19(10-12-34)20-5-6-21-16-25(41-2)7-8-26(21)32-27(35)17-20/h7-8,13-16,19-20H,5-6,9-12,17-18H2,1-4H3,(H,31,37)(H,32,35).
What are the key properties of methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate?
methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 614.72 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(8-methoxy-2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-4-yl)piperidin-1-yl]-2-oxoethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 143776124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).