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

C35H37N3O2 — CID 18510880

IUPAC7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)ccc2CCN1Cc1cccc(O)c1
InChIInChI=1S/C35H37N3O2/c39-32-13-7-8-27(24-32)26-38-19-16-30-14-15-31(25-34(30)35(38)40)37-22-20-36(21-23-37)18-17-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-15,24-25,33,39H,16-23,26H2
InChIKeyBRAXKWRHPVQQGW-UHFFFAOYSA-N
MW531.70 g/mol
LogP5.93
Rot. Bonds8

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

7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 18510880) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID18510880
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC Name7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)ccc2CCN1Cc1cccc(O)c1
InChIInChI=1S/C35H37N3O2/c39-32-13-7-8-27(24-32)26-38-19-16-30-14-15-31(25-34(30)35(38)40)37-22-20-36(21-23-37)18-17-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-15,24-25,33,39H,16-23,26H2
InChIKeyBRAXKWRHPVQQGW-UHFFFAOYSA-N
XLogP5.93
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 18510880) is 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2cc(N3CCN(CCC(c4ccccc4)c4ccccc4)CC3)ccc2CCN1Cc1cccc(O)c1.
What is the InChIKey of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BRAXKWRHPVQQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2/c39-32-13-7-8-27(24-32)26-38-19-16-30-14-15-31(25-34(30)35(38)40)37-22-20-36(21-23-37)18-17-33(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-15,24-25,33,39H,16-23,26H2.
What are the key properties of 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one?
7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 531.70 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,3-diphenylpropyl)piperazin-1-yl]-2-[(3-hydroxyphenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 18510880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).