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

C33H38BrN5O5 — CID 175598660

IUPAC(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-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(C)C)nn1
InChIInChI=1S/C33H38BrN5O5/c1-19(2)39-17-27(35-36-39)20(3)44-29-13-12-26(34)25-14-15-38(32(41)23-10-6-7-11-24(23)33(42)43)28(30(25)29)18-37-16-21-8-4-5-9-22(21)31(37)40/h4-5,8-9,12-13,17,19-20,23-24,28H,6-7,10-11,14-16,18H2,1-3H3,(H,42,43)/t20?,23?,24-,28-/m1/s1
InChIKeyKUXIFUMFTHFHNA-SQAXZZIQSA-N
MW664.60 g/mol
LogP5.73
Rot. Bonds8

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

(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598660) has the molecular formula C33H38BrN5O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598660
Molecular FormulaC33H38BrN5O5
Molecular Weight664.60 g/mol
Exact Mass663.21
IUPAC Name(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-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(C)C)nn1
InChIInChI=1S/C33H38BrN5O5/c1-19(2)39-17-27(35-36-39)20(3)44-29-13-12-26(34)25-14-15-38(32(41)23-10-6-7-11-24(23)33(42)43)28(30(25)29)18-37-16-21-8-4-5-9-22(21)31(37)40/h4-5,8-9,12-13,17,19-20,23-24,28H,6-7,10-11,14-16,18H2,1-3H3,(H,42,43)/t20?,23?,24-,28-/m1/s1
InChIKeyKUXIFUMFTHFHNA-SQAXZZIQSA-N
XLogP5.73
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-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-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598660) is (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-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(C)C)nn1.
What is the InChIKey of (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is KUXIFUMFTHFHNA-SQAXZZIQSA-N. The full InChI is InChI=1S/C33H38BrN5O5/c1-19(2)39-17-27(35-36-39)20(3)44-29-13-12-26(34)25-14-15-38(32(41)23-10-6-7-11-24(23)33(42)43)28(30(25)29)18-37-16-21-8-4-5-9-22(21)31(37)40/h4-5,8-9,12-13,17,19-20,23-24,28H,6-7,10-11,14-16,18H2,1-3H3,(H,42,43)/t20?,23?,24-,28-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
(1R)-2-[(1S)-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 664.60 g/mol, XLogP of 5.73, 8 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-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[1-(1-propan-2-yltriazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).