15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one

C37H40Cl2N2O3S — CID 90126118

About 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one

15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one (PubChem CID 90126118) has the molecular formula C37H40Cl2N2O3S and a molecular weight of 663.71 g/mol. Its IUPAC name is 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one.

Molecular Properties

• Compound Name: 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one
• PubChem CID: 90126118
• Molecular Formula: C37H40Cl2N2O3S
• Molecular Weight: 663.71 g/mol
• Exact Mass: 662.21
• IUPAC Name: 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one
• SMILES: Cc1cc2ccccc2c2c1OCCCN(C[C@@H](CCN1CCC(c3ccccc3[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C2=O
• InChI: InChI=1S/C37H40Cl2N2O3S/c1-25-22-28-8-3-4-10-31(28)35-36(25)44-21-7-17-41(37(35)42)24-29(27-12-13-32(38)33(39)23-27)16-20-40-18-14-26(15-19-40)30-9-5-6-11-34(30)45(2)43/h3-6,8-13,22-23,26,29H,7,14-21,24H2,1-2H3/t29-,45+/m1/s1
• InChIKey: CGSPUCHAPDCSTL-OERZRXGMSA-N
• XLogP: 8.47
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one?

The IUPAC name of 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one (CID 90126118) is 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one.

What is the SMILES notation for 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one?

The canonical SMILES for 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one is Cc1cc2ccccc2c2c1OCCCN(C[C@@H](CCN1CCC(c3ccccc3[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C2=O.

What is the InChIKey of 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one?

The InChIKey is CGSPUCHAPDCSTL-OERZRXGMSA-N. The full InChI is InChI=1S/C37H40Cl2N2O3S/c1-25-22-28-8-3-4-10-31(28)35-36(25)44-21-7-17-41(37(35)42)24-29(27-12-13-32(38)33(39)23-27)16-20-40-18-14-26(15-19-40)30-9-5-6-11-34(30)45(2)43/h3-6,8-13,22-23,26,29H,7,14-21,24H2,1-2H3/t29-,45+/m1/s1.

What are the key properties of 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one?

15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one has a molecular weight of 663.71 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]-9-methyl-11-oxa-15-azatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,8-pentaen-16-one is sourced from PubChem (CID 90126118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).