(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H24N2O6 — CID 21307933

IUPAC(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C(=O)CCCCC(N)=O)cc1
InChIInChI=1S/C23H24N2O6/c1-31-15-12-10-14(11-13-15)21-20(23(29)30)16-6-2-3-7-17(16)22(28)25(21)19(27)9-5-4-8-18(24)26/h2-3,6-7,10-13,20-21H,4-5,8-9H2,1H3,(H2,24,26)(H,29,30)/t20-,21+/m0/s1
InChIKeyDROSVHNJGUHODO-LEWJYISDSA-N
MW424.45 g/mol
LogP2.63
Rot. Bonds8

About (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 21307933) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID21307933
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C(=O)CCCCC(N)=O)cc1
InChIInChI=1S/C23H24N2O6/c1-31-15-12-10-14(11-13-15)21-20(23(29)30)16-6-2-3-7-17(16)22(28)25(21)19(27)9-5-4-8-18(24)26/h2-3,6-7,10-13,20-21H,4-5,8-9H2,1H3,(H2,24,26)(H,29,30)/t20-,21+/m0/s1
InChIKeyDROSVHNJGUHODO-LEWJYISDSA-N
XLogP2.63
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
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
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217897
(3S,4S)-3-(4-methoxyphenyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94217898
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
sodium (3R,4S)-2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylate
CID 129160423
(3R,4R)-2,3-bis(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 129160416
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 21307933) is (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccc([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C(=O)CCCCC(N)=O)cc1.
What is the InChIKey of (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is DROSVHNJGUHODO-LEWJYISDSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-31-15-12-10-14(11-13-15)21-20(23(29)30)16-6-2-3-7-17(16)22(28)25(21)19(27)9-5-4-8-18(24)26/h2-3,6-7,10-13,20-21H,4-5,8-9H2,1H3,(H2,24,26)(H,29,30)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 21307933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).