15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile

C36H35Cl2N3O3S — CID 10032321

IUPAC15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile
SMILESCS(=O)c1ccccc1C1CCN(CC[C@@H](c2ccc(Cl)c(Cl)c2)N2CCCOc3c(C#N)cc4ccccc4c3C2=O)CC1
InChIInChI=1S/C36H35Cl2N3O3S/c1-45(43)33-10-5-4-8-28(33)24-13-17-40(18-14-24)19-15-32(26-11-12-30(37)31(38)22-26)41-16-6-20-44-35-27(23-39)21-25-7-2-3-9-29(25)34(35)36(41)42/h2-5,7-12,21-22,24,32H,6,13-20H2,1H3/t32-,45?/m0/s1
InChIKeyKFUWVGDSQCAPQN-SITLOAOOSA-N
MW660.67 g/mol
LogP7.99
Rot. Bonds7

About 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile

15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile (PubChem CID 10032321) has the molecular formula C36H35Cl2N3O3S and a molecular weight of 660.67 g/mol. Its IUPAC name is 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile.

Molecular Properties

Compound Name15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile
PubChem CID10032321
Molecular FormulaC36H35Cl2N3O3S
Molecular Weight660.67 g/mol
Exact Mass659.18
IUPAC Name15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile
SMILESCS(=O)c1ccccc1C1CCN(CC[C@@H](c2ccc(Cl)c(Cl)c2)N2CCCOc3c(C#N)cc4ccccc4c3C2=O)CC1
InChIInChI=1S/C36H35Cl2N3O3S/c1-45(43)33-10-5-4-8-28(33)24-13-17-40(18-14-24)19-15-32(26-11-12-30(37)31(38)22-26)41-16-6-20-44-35-27(23-39)21-25-7-2-3-9-29(25)34(35)36(41)42/h2-5,7-12,21-22,24,32H,6,13-20H2,1H3/t32-,45?/m0/s1
InChIKeyKFUWVGDSQCAPQN-SITLOAOOSA-N
XLogP7.99
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile?
The IUPAC name of 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile (CID 10032321) is 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile.
What is the SMILES notation for 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile?
The canonical SMILES for 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile is CS(=O)c1ccccc1C1CCN(CC[C@@H](c2ccc(Cl)c(Cl)c2)N2CCCOc3c(C#N)cc4ccccc4c3C2=O)CC1.
What is the InChIKey of 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile?
The InChIKey is KFUWVGDSQCAPQN-SITLOAOOSA-N. The full InChI is InChI=1S/C36H35Cl2N3O3S/c1-45(43)33-10-5-4-8-28(33)24-13-17-40(18-14-24)19-15-32(26-11-12-30(37)31(38)22-26)41-16-6-20-44-35-27(23-39)21-25-7-2-3-9-29(25)34(35)36(41)42/h2-5,7-12,21-22,24,32H,6,13-20H2,1H3/t32-,45?/m0/s1.
What are the key properties of 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile?
15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile has a molecular weight of 660.67 g/mol, XLogP of 7.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-methylsulfinylphenyl)piperidin-1-yl]propyl]-16-oxo-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaene-9-carbonitrile is sourced from PubChem (CID 10032321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).