(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C20H20ClNO4 — CID 7023237

IUPAC(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2CCCCl)cc1
InChIInChI=1S/C20H20ClNO4/c1-26-14-9-7-13(8-10-14)18-17(20(24)25)15-5-2-3-6-16(15)19(23)22(18)12-4-11-21/h2-3,5-10,17-18H,4,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyOKUZYLRANRUHLW-ZWKOTPCHSA-N
MW373.84 g/mol
LogP3.69
Rot. Bonds6

About (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 7023237) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID7023237
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2CCCCl)cc1
InChIInChI=1S/C20H20ClNO4/c1-26-14-9-7-13(8-10-14)18-17(20(24)25)15-5-2-3-6-16(15)19(23)22(18)12-4-11-21/h2-3,5-10,17-18H,4,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyOKUZYLRANRUHLW-ZWKOTPCHSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217898
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217897
(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 21307933
2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 53214393
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
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-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 7023237) is (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2CCCCl)cc1.
What is the InChIKey of (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is OKUZYLRANRUHLW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-26-14-9-7-13(8-10-14)18-17(20(24)25)15-5-2-3-6-16(15)19(23)22(18)12-4-11-21/h2-3,5-10,17-18H,4,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 373.84 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 7023237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).