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

C28H34ClF2N5O6 — CID 175598431

IUPAC(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCOCC2=O)N(C(=O)C2CCCC[C@@]2(C)C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C28H34ClF2N5O6/c1-28(27(39)40)9-4-3-5-17(28)26(38)36-10-8-16-18(29)6-7-21(42-14-19-24(25(30)31)34(2)33-32-19)23(16)20(36)13-35-11-12-41-15-22(35)37/h6-7,17,20,25H,3-5,8-15H2,1-2H3,(H,39,40)/t17?,20-,28-/m1/s1
InChIKeyUHUMVJDZMVFWQM-SNOWJEJUSA-N
MW610.06 g/mol
LogP3.55
Rot. Bonds8

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

(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 175598431) has the molecular formula C28H34ClF2N5O6 and a molecular weight of 610.06 g/mol. Its IUPAC name is (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID175598431
Molecular FormulaC28H34ClF2N5O6
Molecular Weight610.06 g/mol
Exact Mass609.22
IUPAC Name(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCOCC2=O)N(C(=O)C2CCCC[C@@]2(C)C(=O)O)CC3)c1C(F)F
InChIInChI=1S/C28H34ClF2N5O6/c1-28(27(39)40)9-4-3-5-17(28)26(38)36-10-8-16-18(29)6-7-21(42-14-19-24(25(30)31)34(2)33-32-19)23(16)20(36)13-35-11-12-41-15-22(35)37/h6-7,17,20,25H,3-5,8-15H2,1-2H3,(H,39,40)/t17?,20-,28-/m1/s1
InChIKeyUHUMVJDZMVFWQM-SNOWJEJUSA-N
XLogP3.55
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclopentane-1-carboxylic acid
CID 175598663
cis-(1S,2R)-2-[5-chloro-8-[[1-cyclopropyl-5-(difluoromethyl)triazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 163563246
cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 166928466
2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-ethylcyclohexane-1-carboxylic acid
CID 175598451
cis-(1S,2R)-2-[(1S)-5-chloro-1-[[(3R)-3-methyl-2-oxopyrrolidin-1-yl]methyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 156770377
(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
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-ethylcyclopentanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927802
1-[[(1S)-2-[(6S)-5-azaspiro[2.4]heptane-6-carbonyl]-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 166793229
cis-(1S,2R)-2-[(1R)-5-chloro-1-[2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]ethyl]-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 166928694
1-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[3-(dihydroxymethyl)bicyclo[2.2.1]heptane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 170099302
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,2S,6S)-2-hydroxy-6-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927969
cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 170099295

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 175598431) is (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-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-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is Cn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCOCC2=O)N(C(=O)C2CCCC[C@@]2(C)C(=O)O)CC3)c1C(F)F.
What is the InChIKey of (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is UHUMVJDZMVFWQM-SNOWJEJUSA-N. The full InChI is InChI=1S/C28H34ClF2N5O6/c1-28(27(39)40)9-4-3-5-17(28)26(38)36-10-8-16-18(29)6-7-21(42-14-19-24(25(30)31)34(2)33-32-19)23(16)20(36)13-35-11-12-41-15-22(35)37/h6-7,17,20,25H,3-5,8-15H2,1-2H3,(H,39,40)/t17?,20-,28-/m1/s1.
What are the key properties of (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
(1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 610.06 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 175598431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).