(3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C27H29NO6 — CID 70850027

IUPAC(3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOC1=CCC([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2[C@H](CO)Cc2ccccc2)C(OC)=C1
InChIInChI=1S/C27H29NO6/c1-33-19-12-13-22(23(15-19)34-2)25-24(27(31)32)20-10-6-7-11-21(20)26(30)28(25)18(16-29)14-17-8-4-3-5-9-17/h3-12,15,18,22,24-25,29H,13-14,16H2,1-2H3,(H,31,32)/t18-,22?,24-,25+/m0/s1
InChIKeyAFVSPSAHCGSIMY-ZZNPAXOISA-N
MW463.53 g/mol
LogP3.36
Rot. Bonds8

About (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 70850027) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID70850027
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOC1=CCC([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2[C@H](CO)Cc2ccccc2)C(OC)=C1
InChIInChI=1S/C27H29NO6/c1-33-19-12-13-22(23(15-19)34-2)25-24(27(31)32)20-10-6-7-11-21(20)26(30)28(25)18(16-29)14-17-8-4-3-5-9-17/h3-12,15,18,22,24-25,29H,13-14,16H2,1-2H3,(H,31,32)/t18-,22?,24-,25+/m0/s1
InChIKeyAFVSPSAHCGSIMY-ZZNPAXOISA-N
XLogP3.36
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

(3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70849998
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478460
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 59479026
3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70850081
2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 53214393
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
3-(3-methoxyphenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457461
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethylpyrrole-2,5-dione
CID 107861517
3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 130193199
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 114010352

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 70850027) is (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COC1=CCC([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2[C@H](CO)Cc2ccccc2)C(OC)=C1.
What is the InChIKey of (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is AFVSPSAHCGSIMY-ZZNPAXOISA-N. The full InChI is InChI=1S/C27H29NO6/c1-33-19-12-13-22(23(15-19)34-2)25-24(27(31)32)20-10-6-7-11-21(20)26(30)28(25)18(16-29)14-17-8-4-3-5-9-17/h3-12,15,18,22,24-25,29H,13-14,16H2,1-2H3,(H,31,32)/t18-,22?,24-,25+/m0/s1.
What are the key properties of (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2,4-dimethoxycyclohexa-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 70850027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).