(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

C35H35N3O4 — CID 98177821

IUPAC(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc([C@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H35N3O4/c1-41-28-16-12-26(13-17-28)33-32(35(40)37-22-20-36(21-23-37)24-25-8-4-3-5-9-25)30-10-6-7-11-31(30)34(39)38(33)27-14-18-29(42-2)19-15-27/h3-19,32-33H,20-24H2,1-2H3/t32-,33+/m1/s1
InChIKeyBIZKLZOGPYWNFG-SAIUNTKASA-N
MW561.68 g/mol
LogP5.53
Rot. Bonds7

About (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 98177821) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID98177821
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc([C@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H35N3O4/c1-41-28-16-12-26(13-17-28)33-32(35(40)37-22-20-36(21-23-37)24-25-8-4-3-5-9-25)30-10-6-7-11-31(30)34(39)38(33)27-14-18-29(42-2)19-15-27/h3-19,32-33H,20-24H2,1-2H3/t32-,33+/m1/s1
InChIKeyBIZKLZOGPYWNFG-SAIUNTKASA-N
XLogP5.53
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969
2,3-bis(4-methoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 22334203
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 44755586
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279
4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 12694474

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 98177821) is (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is COc1ccc([C@H]2[C@H](C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BIZKLZOGPYWNFG-SAIUNTKASA-N. The full InChI is InChI=1S/C35H35N3O4/c1-41-28-16-12-26(13-17-28)33-32(35(40)37-22-20-36(21-23-37)24-25-8-4-3-5-9-25)30-10-6-7-11-31(30)34(39)38(33)27-14-18-29(42-2)19-15-27/h3-19,32-33H,20-24H2,1-2H3/t32-,33+/m1/s1.
What are the key properties of (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 561.68 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 98177821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).