5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one

C35H39ClN2O5 — CID 166354099

IUPAC5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC(C(=O)N3CCC(C4(c5cccc(Cl)c5)CC4)CC3)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C35H39ClN2O5/c1-41-28-10-8-27(9-11-28)38-32(39)14-12-29(33(38)23-7-13-30(42-2)31(21-23)43-3)34(40)37-19-15-24(16-20-37)35(17-18-35)25-5-4-6-26(36)22-25/h4-11,13,21-22,24,29,33H,12,14-20H2,1-3H3
InChIKeyLUNOWCVPVXOSHS-UHFFFAOYSA-N
MW603.16 g/mol
LogP6.82
Rot. Bonds8

About 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one

5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one (PubChem CID 166354099) has the molecular formula C35H39ClN2O5 and a molecular weight of 603.16 g/mol. Its IUPAC name is 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
PubChem CID166354099
Molecular FormulaC35H39ClN2O5
Molecular Weight603.16 g/mol
Exact Mass602.25
IUPAC Name5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC(C(=O)N3CCC(C4(c5cccc(Cl)c5)CC4)CC3)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C35H39ClN2O5/c1-41-28-10-8-27(9-11-28)38-32(39)14-12-29(33(38)23-7-13-30(42-2)31(21-23)43-3)34(40)37-19-15-24(16-20-37)35(17-18-35)25-5-4-6-26(36)22-25/h4-11,13,21-22,24,29,33H,12,14-20H2,1-3H3
InChIKeyLUNOWCVPVXOSHS-UHFFFAOYSA-N
XLogP6.82
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The IUPAC name of 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one (CID 166354099) is 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC(C(=O)N3CCC(C4(c5cccc(Cl)c5)CC4)CC3)C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The InChIKey is LUNOWCVPVXOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN2O5/c1-41-28-10-8-27(9-11-28)38-32(39)14-12-29(33(38)23-7-13-30(42-2)31(21-23)43-3)34(40)37-19-15-24(16-20-37)35(17-18-35)25-5-4-6-26(36)22-25/h4-11,13,21-22,24,29,33H,12,14-20H2,1-3H3.
What are the key properties of 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one?
5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one has a molecular weight of 603.16 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-chlorophenyl)cyclopropyl]piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 166354099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).