N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide

C36H41N7O7S — CID 118173742

IUPACN-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](NC(=O)N3CC(N4CCC(N5CCCC5)CC4)C3)(c3cccnc3OC)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C36H41N7O7S/c1-48-27-9-11-32(31(20-27)49-2)51(46,47)43-30-10-8-24(21-37)19-29(30)36(34(43)44,28-7-6-14-38-33(28)50-3)39-35(45)42-22-26(23-42)41-17-12-25(13-18-41)40-15-4-5-16-40/h6-11,14,19-20,25-26H,4-5,12-13,15-18,22-23H2,1-3H3,(H,39,45)/t36-/m1/s1
InChIKeyQCRXTDZCHRVSFF-PSXMRANNSA-N
MW715.83 g/mol
LogP2.91
Rot. Bonds9

About N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide (PubChem CID 118173742) has the molecular formula C36H41N7O7S and a molecular weight of 715.83 g/mol. Its IUPAC name is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide
PubChem CID118173742
Molecular FormulaC36H41N7O7S
Molecular Weight715.83 g/mol
Exact Mass715.28
IUPAC NameN-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](NC(=O)N3CC(N4CCC(N5CCCC5)CC4)C3)(c3cccnc3OC)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C36H41N7O7S/c1-48-27-9-11-32(31(20-27)49-2)51(46,47)43-30-10-8-24(21-37)19-29(30)36(34(43)44,28-7-6-14-38-33(28)50-3)39-35(45)42-22-26(23-42)41-17-12-25(13-18-41)40-15-4-5-16-40/h6-11,14,19-20,25-26H,4-5,12-13,15-18,22-23H2,1-3H3,(H,39,45)/t36-/m1/s1
InChIKeyQCRXTDZCHRVSFF-PSXMRANNSA-N
XLogP2.91
TPSA157.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.83
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-oxopiperidin-1-yl)azetidine-1-carboxamide
CID 118175372
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(3-methoxyazetidin-1-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175389
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-[3-(oxetan-3-yl)azetidin-1-yl]piperidin-1-yl]azetidine-1-carboxamide
CID 118175380
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidine-1-carboxamide
CID 118175353
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-oxopiperidin-1-yl)azetidine-1-carboxamide
CID 118173733
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-[4-[oxetan-3-yl(propyl)amino]piperidin-1-yl]azetidine-1-carboxamide
CID 118175422
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxamide;N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-[1-(oxetan-3-yl)piperidin-4-yl]piperazine-1-carboxamide
CID 90421847
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514137
N-[(3R)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptane-2-carboxamide
CID 118514276
N-[(3S)-5-cyano-3-(2,5-dimethoxyphenyl)-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxoindol-3-yl]-3-(4-morpholin-4-ylpiperidin-1-yl)azetidine-1-carboxamide
CID 118175328
N-[(3R)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-7-piperidin-4-yl-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 118514164
N-[5-cyano-1-(2-ethoxy-4-methoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 90309662

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide?
The IUPAC name of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide (CID 118173742) is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide?
The canonical SMILES for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)[C@@](NC(=O)N3CC(N4CCC(N5CCCC5)CC4)C3)(c3cccnc3OC)c3cc(C#N)ccc32)c(OC)c1.
What is the InChIKey of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide?
The InChIKey is QCRXTDZCHRVSFF-PSXMRANNSA-N. The full InChI is InChI=1S/C36H41N7O7S/c1-48-27-9-11-32(31(20-27)49-2)51(46,47)43-30-10-8-24(21-37)19-29(30)36(34(43)44,28-7-6-14-38-33(28)50-3)39-35(45)42-22-26(23-42)41-17-12-25(13-18-41)40-15-4-5-16-40/h6-11,14,19-20,25-26H,4-5,12-13,15-18,22-23H2,1-3H3,(H,39,45)/t36-/m1/s1.
What are the key properties of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide?
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide has a molecular weight of 715.83 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)azetidine-1-carboxamide is sourced from PubChem (CID 118173742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).