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

C39H45N7O8S — CID 118175380

About 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

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 (PubChem CID 118175380) has the molecular formula C39H45N7O8S and a molecular weight of 771.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118175380
• Molecular Formula: C39H45N7O8S
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.31
• IUPAC Name: 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
• SMILES: CCOc1ncccc1[C@]1(NC(=O)N2CC(N3CCC(N4CC(C5COC5)C4)CC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C39H45N7O8S/c1-4-54-36-31(6-5-13-41-36)39(42-38(48)45-21-29(22-45)43-14-11-28(12-15-43)44-19-26(20-44)27-23-53-24-27)32-16-25(18-40)7-9-33(32)46(37(39)47)55(49,50)35-10-8-30(51-2)17-34(35)52-3/h5-10,13,16-17,26-29H,4,11-12,14-15,19-24H2,1-3H3,(H,42,48)/t39-/m1/s1
• InChIKey: QTXCIXXAERESRI-LDLOPFEMSA-N
• XLogP: 2.78
• TPSA: 166.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.90
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1ncccc1[C@]1(NC(=O)N2CC(N3CCC(N4CC(C5COC5)C4)CC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.

What is the InChIKey of 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?

The InChIKey is QTXCIXXAERESRI-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H45N7O8S/c1-4-54-36-31(6-5-13-41-36)39(42-38(48)45-21-29(22-45)43-14-11-28(12-15-43)44-19-26(20-44)27-23-53-24-27)32-16-25(18-40)7-9-33(32)46(37(39)47)55(49,50)35-10-8-30(51-2)17-34(35)52-3/h5-10,13,16-17,26-29H,4,11-12,14-15,19-24H2,1-3H3,(H,42,48)/t39-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 771.90 g/mol, XLogP of 2.78, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118175380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).