(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile

C39H46N6O7S — CID 118175362

IUPAC(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1[C@]1(N2CC(N3CCC(N4CCC5(CC4)COC5)CC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C39H46N6O7S/c1-4-52-36-31(6-5-15-41-36)39(44-23-29(24-44)42-16-11-28(12-17-42)43-18-13-38(14-19-43)25-51-26-38)32-20-27(22-40)7-9-33(32)45(37(39)46)53(47,48)35-10-8-30(49-2)21-34(35)50-3/h5-10,15,20-21,28-29H,4,11-14,16-19,23-26H2,1-3H3/t39-/m1/s1
InChIKeyQTMJQQWEXUBCOE-LDLOPFEMSA-N
MW742.90 g/mol
LogP3.61
Rot. Bonds10

About (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile

(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 118175362) has the molecular formula C39H46N6O7S and a molecular weight of 742.90 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile
PubChem CID118175362
Molecular FormulaC39H46N6O7S
Molecular Weight742.90 g/mol
Exact Mass742.31
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1[C@]1(N2CC(N3CCC(N4CCC5(CC4)COC5)CC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C39H46N6O7S/c1-4-52-36-31(6-5-15-41-36)39(44-23-29(24-44)42-16-11-28(12-17-42)43-18-13-38(14-19-43)25-51-26-38)32-20-27(22-40)7-9-33(32)45(37(39)46)53(47,48)35-10-8-30(49-2)21-34(35)50-3/h5-10,15,20-21,28-29H,4,11-14,16-19,23-26H2,1-3H3/t39-/m1/s1
InChIKeyQTMJQQWEXUBCOE-LDLOPFEMSA-N
XLogP3.61
TPSA137.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile (CID 118175362) is (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile is CCOc1ncccc1[C@]1(N2CC(N3CCC(N4CCC5(CC4)COC5)CC3)C2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile?
The InChIKey is QTMJQQWEXUBCOE-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H46N6O7S/c1-4-52-36-31(6-5-15-41-36)39(44-23-29(24-44)42-16-11-28(12-17-42)43-18-13-38(14-19-43)25-51-26-38)32-20-27(22-40)7-9-33(32)45(37(39)46)53(47,48)35-10-8-30(49-2)21-34(35)50-3/h5-10,15,20-21,28-29H,4,11-14,16-19,23-26H2,1-3H3/t39-/m1/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile?
(3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 742.90 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-3-[3-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)piperidin-1-yl]azetidin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 118175362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).