(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H21ClN2O3 — CID 24813389

IUPAC(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(N)=O)c3ccccc3C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-30-18-12-8-16(9-13-18)22-21(23(26)28)19-4-2-3-5-20(19)24(29)27(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H2,26,28)/t21-,22+/m0/s1
InChIKeyBYFKMROZEMKEHF-FCHUYYIVSA-N
MW420.90 g/mol
LogP4.31
Rot. Bonds5

About (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 24813389) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID24813389
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(N)=O)c3ccccc3C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-30-18-12-8-16(9-13-18)22-21(23(26)28)19-4-2-3-5-20(19)24(29)27(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H2,26,28)/t21-,22+/m0/s1
InChIKeyBYFKMROZEMKEHF-FCHUYYIVSA-N
XLogP4.31
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 67276282
(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 44755586
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium
CID 4617501
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
2-benzyl-3-(4-chlorophenyl)-4-hydroxy-3,4-dihydroisoquinolin-1-one
CID 134869149
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4617503

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 24813389) is (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@@H](C(N)=O)c3ccccc3C(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is BYFKMROZEMKEHF-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-30-18-12-8-16(9-13-18)22-21(23(26)28)19-4-2-3-5-20(19)24(29)27(22)14-15-6-10-17(25)11-7-15/h2-13,21-22H,14H2,1H3,(H2,26,28)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 24813389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).