(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

C33H30N2O3 — CID 44755586

IUPAC(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc([C@H]2[C@@H](C(=O)N3CCc4ccccc4C3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C33H30N2O3/c1-38-27-17-15-25(16-18-27)31-30(33(37)34-20-19-24-11-5-6-12-26(24)22-34)28-13-7-8-14-29(28)32(36)35(31)21-23-9-3-2-4-10-23/h2-18,30-31H,19-22H2,1H3/t30-,31-/m0/s1
InChIKeyFUJUOKIPUGREDD-CONSDPRKSA-N
MW502.61 g/mol
LogP5.76
Rot. Bonds5

About (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 44755586) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID44755586
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccc([C@H]2[C@@H](C(=O)N3CCc4ccccc4C3)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C33H30N2O3/c1-38-27-17-15-25(16-18-27)31-30(33(37)34-20-19-24-11-5-6-12-26(24)22-34)28-13-7-8-14-29(28)32(36)35(31)21-23-9-3-2-4-10-23/h2-18,30-31H,19-22H2,1H3/t30-,31-/m0/s1
InChIKeyFUJUOKIPUGREDD-CONSDPRKSA-N
XLogP5.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
ethyl 4-[2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 45105969
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 44755586) is (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is COc1ccc([C@H]2[C@@H](C(=O)N3CCc4ccccc4C3)c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is FUJUOKIPUGREDD-CONSDPRKSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-38-27-17-15-25(16-18-27)31-30(33(37)34-20-19-24-11-5-6-12-26(24)22-34)28-13-7-8-14-29(28)32(36)35(31)21-23-9-3-2-4-10-23/h2-18,30-31H,19-22H2,1H3/t30-,31-/m0/s1.
What are the key properties of (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 502.61 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 44755586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).