(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C31H33BrN4O5 — CID 175598499

IUPAC(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCC[C@H]2C(=O)O)CC3)c1
InChIInChI=1S/C31H33BrN4O5/c1-34-15-20(33-18-34)17-41-27-11-10-25(32)24-12-13-36(30(38)22-8-4-5-9-23(22)31(39)40)26(28(24)27)16-35-14-19-6-2-3-7-21(19)29(35)37/h2-3,6-7,10-11,15,18,22-23,26H,4-5,8-9,12-14,16-17H2,1H3,(H,39,40)/t22?,23-,26-/m1/s1
InChIKeyODIBWHURFVPTEH-IQIYYKORSA-N
MW621.53 g/mol
LogP4.73
Rot. Bonds7

About (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598499) has the molecular formula C31H33BrN4O5 and a molecular weight of 621.53 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598499
Molecular FormulaC31H33BrN4O5
Molecular Weight621.53 g/mol
Exact Mass620.16
IUPAC Name(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCC[C@H]2C(=O)O)CC3)c1
InChIInChI=1S/C31H33BrN4O5/c1-34-15-20(33-18-34)17-41-27-11-10-25(32)24-12-13-36(30(38)22-8-4-5-9-23(22)31(39)40)26(28(24)27)16-35-14-19-6-2-3-7-21(19)29(35)37/h2-3,6-7,10-11,15,18,22-23,26H,4-5,8-9,12-14,16-17H2,1H3,(H,39,40)/t22?,23-,26-/m1/s1
InChIKeyODIBWHURFVPTEH-IQIYYKORSA-N
XLogP4.73
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598499) is (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1cnc(COc2ccc(Br)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCC[C@H]2C(=O)O)CC3)c1.
What is the InChIKey of (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ODIBWHURFVPTEH-IQIYYKORSA-N. The full InChI is InChI=1S/C31H33BrN4O5/c1-34-15-20(33-18-34)17-41-27-11-10-25(32)24-12-13-36(30(38)22-8-4-5-9-23(22)31(39)40)26(28(24)27)16-35-14-19-6-2-3-7-21(19)29(35)37/h2-3,6-7,10-11,15,18,22-23,26H,4-5,8-9,12-14,16-17H2,1H3,(H,39,40)/t22?,23-,26-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
(1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 621.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S)-5-bromo-8-[(1-methylimidazol-4-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).