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

C31H34BrN5O5 — CID 175598646

IUPAC(1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)C1CCCC[C@H]1C(=O)O)CC2)c1cn(C)nn1
InChIInChI=1S/C31H34BrN5O5/c1-18(25-16-35(2)34-33-25)42-27-12-11-24(32)23-13-14-37(30(39)21-9-5-6-10-22(21)31(40)41)26(28(23)27)17-36-15-19-7-3-4-8-20(19)29(36)38/h3-4,7-8,11-12,16,18,21-22,26H,5-6,9-10,13-15,17H2,1-2H3,(H,40,41)/t18?,21?,22-,26-/m1/s1
InChIKeyXXAZRWBZNDDOKF-YMTUJKOSSA-N
MW636.55 g/mol
LogP4.69
Rot. Bonds7

About (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598646) has the molecular formula C31H34BrN5O5 and a molecular weight of 636.55 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598646
Molecular FormulaC31H34BrN5O5
Molecular Weight636.55 g/mol
Exact Mass635.17
IUPAC Name(1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)C1CCCC[C@H]1C(=O)O)CC2)c1cn(C)nn1
InChIInChI=1S/C31H34BrN5O5/c1-18(25-16-35(2)34-33-25)42-27-12-11-24(32)23-13-14-37(30(39)21-9-5-6-10-22(21)31(40)41)26(28(23)27)17-36-15-19-7-3-4-8-20(19)29(36)38/h3-4,7-8,11-12,16,18,21-22,26H,5-6,9-10,13-15,17H2,1-2H3,(H,40,41)/t18?,21?,22-,26-/m1/s1
InChIKeyXXAZRWBZNDDOKF-YMTUJKOSSA-N
XLogP4.69
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598646) is (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC(Oc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)C1CCCC[C@H]1C(=O)O)CC2)c1cn(C)nn1.
What is the InChIKey of (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is XXAZRWBZNDDOKF-YMTUJKOSSA-N. The full InChI is InChI=1S/C31H34BrN5O5/c1-18(25-16-35(2)34-33-25)42-27-12-11-24(32)23-13-14-37(30(39)21-9-5-6-10-22(21)31(40)41)26(28(23)27)17-36-15-19-7-3-4-8-20(19)29(36)38/h3-4,7-8,11-12,16,18,21-22,26H,5-6,9-10,13-15,17H2,1-2H3,(H,40,41)/t18?,21?,22-,26-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-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-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 636.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S)-5-bromo-8-[1-(1-methyltriazol-4-yl)ethoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).