1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride

C29H37Cl2N3O2 — CID 69467056

IUPAC1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride
SMILESCN1CCN(C(=O)c2cccc(-c3ccc(CC4CCCC(N5CCCC5=O)C4)c(Cl)c3)c2)CC1.Cl
InChIInChI=1S/C29H36ClN3O2.ClH/c1-31-13-15-32(16-14-31)29(35)25-7-3-6-22(19-25)23-10-11-24(27(30)20-23)17-21-5-2-8-26(18-21)33-12-4-9-28(33)34;/h3,6-7,10-11,19-21,26H,2,4-5,8-9,12-18H2,1H3;1H
InChIKeyIHSALEMZALFXSI-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.54
Rot. Bonds5

About 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride

1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride (PubChem CID 69467056) has the molecular formula C29H37Cl2N3O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride
PubChem CID69467056
Molecular FormulaC29H37Cl2N3O2
Molecular Weight530.54 g/mol
Exact Mass529.23
IUPAC Name1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride
SMILESCN1CCN(C(=O)c2cccc(-c3ccc(CC4CCCC(N5CCCC5=O)C4)c(Cl)c3)c2)CC1.Cl
InChIInChI=1S/C29H36ClN3O2.ClH/c1-31-13-15-32(16-14-31)29(35)25-7-3-6-22(19-25)23-10-11-24(27(30)20-23)17-21-5-2-8-26(18-21)33-12-4-9-28(33)34;/h3,6-7,10-11,19-21,26H,2,4-5,8-9,12-18H2,1H3;1H
InChIKeyIHSALEMZALFXSI-UHFFFAOYSA-N
XLogP5.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride (CID 69467056) is 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride is CN1CCN(C(=O)c2cccc(-c3ccc(CC4CCCC(N5CCCC5=O)C4)c(Cl)c3)c2)CC1.Cl.
What is the InChIKey of 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is IHSALEMZALFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O2.ClH/c1-31-13-15-32(16-14-31)29(35)25-7-3-6-22(19-25)23-10-11-24(27(30)20-23)17-21-5-2-8-26(18-21)33-12-4-9-28(33)34;/h3,6-7,10-11,19-21,26H,2,4-5,8-9,12-18H2,1H3;1H.
What are the key properties of 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 530.54 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-chloro-4-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl]methyl]cyclohexyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 69467056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).