N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide

C40H48N6O7S — CID 118514266

IUPACN-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCCOc1ncccc1[C@]1(NC(=O)C2CCC3(CC2)CCN(C2CCNCC2)CC3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C40H48N6O7S/c1-4-53-37-31(6-5-19-43-37)40(44-36(47)28-11-15-39(16-12-28)17-22-45(23-18-39)29-13-20-42-21-14-29)32-24-27(26-41)7-9-33(32)46(38(40)48)54(49,50)35-10-8-30(51-2)25-34(35)52-3/h5-10,19,24-25,28-29,42H,4,11-18,20-23H2,1-3H3,(H,44,47)/t40-/m1/s1
InChIKeyAFMJMBOXDVUUDE-RRHRGVEJSA-N
MW756.93 g/mol
LogP4.49
Rot. Bonds10

About N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide

N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 118514266) has the molecular formula C40H48N6O7S and a molecular weight of 756.93 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-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID118514266
Molecular FormulaC40H48N6O7S
Molecular Weight756.93 g/mol
Exact Mass756.33
IUPAC NameN-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCCOc1ncccc1[C@]1(NC(=O)C2CCC3(CC2)CCN(C2CCNCC2)CC3)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C40H48N6O7S/c1-4-53-37-31(6-5-19-43-37)40(44-36(47)28-11-15-39(16-12-28)17-22-45(23-18-39)29-13-20-42-21-14-29)32-24-27(26-41)7-9-33(32)46(38(40)48)54(49,50)35-10-8-30(51-2)25-34(35)52-3/h5-10,19,24-25,28-29,42H,4,11-18,20-23H2,1-3H3,(H,44,47)/t40-/m1/s1
InChIKeyAFMJMBOXDVUUDE-RRHRGVEJSA-N
XLogP4.49
TPSA163.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide (CID 118514266) is N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-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-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide is CCOc1ncccc1[C@]1(NC(=O)C2CCC3(CC2)CCN(C2CCNCC2)CC3)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-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is AFMJMBOXDVUUDE-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H48N6O7S/c1-4-53-37-31(6-5-19-43-37)40(44-36(47)28-11-15-39(16-12-28)17-22-45(23-18-39)29-13-20-42-21-14-29)32-24-27(26-41)7-9-33(32)46(38(40)48)54(49,50)35-10-8-30(51-2)25-34(35)52-3/h5-10,19,24-25,28-29,42H,4,11-18,20-23H2,1-3H3,(H,44,47)/t40-/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-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide?
N-[(3S)-5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 756.93 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 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-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-3-piperidin-4-yl-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 118514266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).