phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate

C37H43Cl2N3O4S — CID 11399798

IUPACphenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
SMILESCN(CC(CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C1CCCC1)C(=O)Oc1ccccc1
InChIInChI=1S/C37H43Cl2N3O4S/c1-40(35(44)46-30-13-4-3-5-14-30)26-36(29-16-17-32(38)33(39)24-29,41(2)34(43)27-10-6-7-11-27)18-21-42-22-19-37(20-23-42)31-15-9-8-12-28(31)25-47(37)45/h3-5,8-9,12-17,24,27H,6-7,10-11,18-23,25-26H2,1-2H3
InChIKeyXYPFZDZGSSGCRV-UHFFFAOYSA-N
MW696.74 g/mol
LogP7.61
Rot. Bonds9

About phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate

phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate (PubChem CID 11399798) has the molecular formula C37H43Cl2N3O4S and a molecular weight of 696.74 g/mol. Its IUPAC name is phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
PubChem CID11399798
Molecular FormulaC37H43Cl2N3O4S
Molecular Weight696.74 g/mol
Exact Mass695.24
IUPAC Namephenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
SMILESCN(CC(CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C1CCCC1)C(=O)Oc1ccccc1
InChIInChI=1S/C37H43Cl2N3O4S/c1-40(35(44)46-30-13-4-3-5-14-30)26-36(29-16-17-32(38)33(39)24-29,41(2)34(43)27-10-6-7-11-27)18-21-42-22-19-37(20-23-42)31-15-9-8-12-28(31)25-47(37)45/h3-5,8-9,12-17,24,27H,6-7,10-11,18-23,25-26H2,1-2H3
InChIKeyXYPFZDZGSSGCRV-UHFFFAOYSA-N
XLogP7.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.74
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate (CID 11399798) is phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate is CN(CC(CCN1CCC2(CC1)c1ccccc1CS2=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C1CCCC1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The InChIKey is XYPFZDZGSSGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl2N3O4S/c1-40(35(44)46-30-13-4-3-5-14-30)26-36(29-16-17-32(38)33(39)24-29,41(2)34(43)27-10-6-7-11-27)18-21-42-22-19-37(20-23-42)31-15-9-8-12-28(31)25-47(37)45/h3-5,8-9,12-17,24,27H,6-7,10-11,18-23,25-26H2,1-2H3.
What are the key properties of phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate has a molecular weight of 696.74 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-[cyclopentanecarbonyl(methyl)amino]-2-(3,4-dichlorophenyl)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate is sourced from PubChem (CID 11399798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).