2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one

C35H35Cl2N3O — CID 18510815

IUPAC2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)ccc2CCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H35Cl2N3O/c36-33-14-11-26(23-34(33)37)25-40-18-15-29-12-13-30(24-32(29)35(40)41)39-21-19-38(20-22-39)17-16-31(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-14,23-24,31H,15-22,25H2
InChIKeyHWAUERPJDSNHPW-UHFFFAOYSA-N
MW584.59 g/mol
LogP7.54
Rot. Bonds8

About 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one

2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 18510815) has the molecular formula C35H35Cl2N3O and a molecular weight of 584.59 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID18510815
Molecular FormulaC35H35Cl2N3O
Molecular Weight584.59 g/mol
Exact Mass583.22
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)ccc2CCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H35Cl2N3O/c36-33-14-11-26(23-34(33)37)25-40-18-15-29-12-13-30(24-32(29)35(40)41)39-21-19-38(20-22-39)17-16-31(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-14,23-24,31H,15-22,25H2
InChIKeyHWAUERPJDSNHPW-UHFFFAOYSA-N
XLogP7.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one (CID 18510815) is 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one is O=C1c2cc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)ccc2CCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HWAUERPJDSNHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2N3O/c36-33-14-11-26(23-34(33)37)25-40-18-15-29-12-13-30(24-32(29)35(40)41)39-21-19-38(20-22-39)17-16-31(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-14,23-24,31H,15-22,25H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one?
2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 584.59 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 18510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).