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(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C27H34ClN5O5 — CID 175598761

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCn1cc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2CCCC[C@@]2(C)C(=O)O)CC3)nn1
InChIInChI=1S/C27H34ClN5O5/c1-27(26(36)37)11-4-3-6-19(27)25(35)33-13-10-18-20(28)8-9-22(38-16-17-14-31(2)30-29-17)24(18)21(33)15-32-12-5-7-23(32)34/h8-9,14,19,21H,3-7,10-13,15-16H2,1-2H3,(H,36,37)/t19?,21-,27-/m1/s1
InChIKeyUSFOZRDLQOVPKH-DRHYOLIFSA-N
MW544.05 g/mol
LogP3.38
Rot. Bonds7

About (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 175598761) has the molecular formula C27H34ClN5O5 and a molecular weight of 544.05 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID175598761
Molecular FormulaC27H34ClN5O5
Molecular Weight544.05 g/mol
Exact Mass543.22
IUPAC Name(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCn1cc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2CCCC[C@@]2(C)C(=O)O)CC3)nn1
InChIInChI=1S/C27H34ClN5O5/c1-27(26(36)37)11-4-3-6-19(27)25(35)33-13-10-18-20(28)8-9-22(38-16-17-14-31(2)30-29-17)24(18)21(33)15-32-12-5-7-23(32)34/h8-9,14,19,21H,3-7,10-13,15-16H2,1-2H3,(H,36,37)/t19?,21-,27-/m1/s1
InChIKeyUSFOZRDLQOVPKH-DRHYOLIFSA-N
XLogP3.38
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 175598761) is (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is Cn1cc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2CCCC[C@@]2(C)C(=O)O)CC3)nn1.
What is the InChIKey of (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is USFOZRDLQOVPKH-DRHYOLIFSA-N. The full InChI is InChI=1S/C27H34ClN5O5/c1-27(26(36)37)11-4-3-6-19(27)25(35)33-13-10-18-20(28)8-9-22(38-16-17-14-31(2)30-29-17)24(18)21(33)15-32-12-5-7-23(32)34/h8-9,14,19,21H,3-7,10-13,15-16H2,1-2H3,(H,36,37)/t19?,21-,27-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
(1R)-2-[(1S)-5-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 544.05 g/mol, XLogP of 3.38, 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-chloro-8-[(1-methyltriazol-4-yl)methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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