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

C32H36ClN5O5 — CID 175598610

IUPAC2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(COc2ccc(Cl)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)nn1
InChIInChI=1S/C32H36ClN5O5/c1-19(2)38-16-21(34-35-38)18-43-28-12-11-26(33)25-13-14-37(31(40)23-9-5-6-10-24(23)32(41)42)27(29(25)28)17-36-15-20-7-3-4-8-22(20)30(36)39/h3-4,7-8,11-12,16,19,23-24,27H,5-6,9-10,13-15,17-18H2,1-2H3,(H,41,42)/t23?,24?,27-/m1/s1
InChIKeyDNABDHRHUDMTHL-PUUKEUDRSA-N
MW606.12 g/mol
LogP5.06
Rot. Bonds8

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

2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 175598610) has the molecular formula C32H36ClN5O5 and a molecular weight of 606.12 g/mol. Its IUPAC name is 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID175598610
Molecular FormulaC32H36ClN5O5
Molecular Weight606.12 g/mol
Exact Mass605.24
IUPAC Name2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1cc(COc2ccc(Cl)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)nn1
InChIInChI=1S/C32H36ClN5O5/c1-19(2)38-16-21(34-35-38)18-43-28-12-11-26(33)25-13-14-37(31(40)23-9-5-6-10-24(23)32(41)42)27(29(25)28)17-36-15-20-7-3-4-8-22(20)30(36)39/h3-4,7-8,11-12,16,19,23-24,27H,5-6,9-10,13-15,17-18H2,1-2H3,(H,41,42)/t23?,24?,27-/m1/s1
InChIKeyDNABDHRHUDMTHL-PUUKEUDRSA-N
XLogP5.06
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 175598610) is 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC(C)n1cc(COc2ccc(Cl)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)C2CCCCC2C(=O)O)CC3)nn1.
What is the InChIKey of 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is DNABDHRHUDMTHL-PUUKEUDRSA-N. The full InChI is InChI=1S/C32H36ClN5O5/c1-19(2)38-16-21(34-35-38)18-43-28-12-11-26(33)25-13-14-37(31(40)23-9-5-6-10-24(23)32(41)42)27(29(25)28)17-36-15-20-7-3-4-8-22(20)30(36)39/h3-4,7-8,11-12,16,19,23-24,27H,5-6,9-10,13-15,17-18H2,1-2H3,(H,41,42)/t23?,24?,27-/m1/s1.
What are the key properties of 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 606.12 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-chloro-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).