3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one

C29H31N3O4 — CID 3235953

IUPAC3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C29H31N3O4/c1-30-27(20-8-12-22(35-2)13-9-20)26(24-6-4-5-7-25(24)28(30)33)29(34)32-18-16-31(17-19-32)21-10-14-23(36-3)15-11-21/h4-15,26-27H,16-19H2,1-3H3
InChIKeyLYSLVRLJGHASTR-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.96
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one

3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 3235953) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID3235953
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc(C2C(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C29H31N3O4/c1-30-27(20-8-12-22(35-2)13-9-20)26(24-6-4-5-7-25(24)28(30)33)29(34)32-18-16-31(17-19-32)21-10-14-23(36-3)15-11-21/h4-15,26-27H,16-19H2,1-3H3
InChIKeyLYSLVRLJGHASTR-UHFFFAOYSA-N
XLogP3.96
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

AR-C-239
CID 609483
2-cyclohexyl-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydro-4-isoquinolinecarboxamide
CID 22334090
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-phenylisoquinolin-1(2H)-one
CID 54580905
2-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
CID 44582112
2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2926808
N-(1-(4-methoxybenzoyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-phenylacetamide
CID 3135989
1-[1-(4-Methoxy-benzoyl)-piperidin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 14969535
1-[1-(4-Ethoxy-benzoyl)-piperidin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 14969536
1-[1-(4-Propoxy-benzoyl)-piperidin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 14969537
1-[1-(4-Butoxy-benzoyl)-piperidin-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 14969538
10,11-dimethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]-8-oxo-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-13-carboxamide
CID 16195355
2-Methyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydroisoquinolin-1-one
CID 135339870

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 3235953) is 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one is COc1ccc(C2C(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is LYSLVRLJGHASTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-30-27(20-8-12-22(35-2)13-9-20)26(24-6-4-5-7-25(24)28(30)33)29(34)32-18-16-31(17-19-32)21-10-14-23(36-3)15-11-21/h4-15,26-27H,16-19H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 485.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 3235953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).