(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H21NO4 — CID 125153411

IUPAC(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cccc([C@@H]2C[C@@H]2C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c1
InChIInChI=1S/C21H21NO4/c1-26-16-8-4-7-14(9-16)17-11-18(17)20(23)22-12-15-6-3-2-5-13(15)10-19(22)21(24)25/h2-9,17-19H,10-12H2,1H3,(H,24,25)/t17-,18-,19-/m0/s1
InChIKeyULZMIHVMFPFTQD-FHWLQOOXSA-N
MW351.40 g/mol
LogP2.84
Rot. Bonds4

About (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125153411) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125153411
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1cccc([C@@H]2C[C@@H]2C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c1
InChIInChI=1S/C21H21NO4/c1-26-16-8-4-7-14(9-16)17-11-18(17)20(23)22-12-15-6-3-2-5-13(15)10-19(22)21(24)25/h2-9,17-19H,10-12H2,1H3,(H,24,25)/t17-,18-,19-/m0/s1
InChIKeyULZMIHVMFPFTQD-FHWLQOOXSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195841
2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195899
2-(4-methoxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195598
(3R,4R)-4-cyclopropyl-1-[2-(3-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979232
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(4-cyclopropylpiperazin-1-yl)-[2-(3-methoxyphenyl)cyclopropyl]methanone
CID 71878323
(3R)-2-[(2R)-2-(4-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124691341
2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195898

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125153411) is (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cccc([C@@H]2C[C@@H]2C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is ULZMIHVMFPFTQD-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H21NO4/c1-26-16-8-4-7-14(9-16)17-11-18(17)20(23)22-12-15-6-3-2-5-13(15)10-19(22)21(24)25/h2-9,17-19H,10-12H2,1H3,(H,24,25)/t17-,18-,19-/m0/s1.
What are the key properties of (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125153411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).