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

C29H36ClF2N5O5 — CID 175598451

IUPAC2-[(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
SMILESCCC1(C(=O)O)CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C29H36ClF2N5O5/c1-3-29(28(40)41)12-5-4-7-18(29)27(39)37-14-11-17-19(30)9-10-22(24(17)21(37)15-36-13-6-8-23(36)38)42-16-20-25(26(31)32)35(2)34-33-20/h9-10,18,21,26H,3-8,11-16H2,1-2H3,(H,40,41)/t18?,21-,29?/m1/s1
InChIKeyWKPRLNRMQUVRAW-YRMZSNECSA-N
MW608.09 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 175598451) has the molecular formula C29H36ClF2N5O5 and a molecular weight of 608.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID175598451
Molecular FormulaC29H36ClF2N5O5
Molecular Weight608.09 g/mol
Exact Mass607.24
IUPAC Name2-[(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
SMILESCCC1(C(=O)O)CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CCCC1=O
InChIInChI=1S/C29H36ClF2N5O5/c1-3-29(28(40)41)12-5-4-7-18(29)27(39)37-14-11-17-19(30)9-10-22(24(17)21(37)15-36-13-6-8-23(36)38)42-16-20-25(26(31)32)35(2)34-33-20/h9-10,18,21,26H,3-8,11-16H2,1-2H3,(H,40,41)/t18?,21-,29?/m1/s1
InChIKeyWKPRLNRMQUVRAW-YRMZSNECSA-N
XLogP4.70
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.09
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
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
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
(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
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
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
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
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
(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
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S,4R)-4-hydroxy-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927968
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(C(=O)O)CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is WKPRLNRMQUVRAW-YRMZSNECSA-N. The full InChI is InChI=1S/C29H36ClF2N5O5/c1-3-29(28(40)41)12-5-4-7-18(29)27(39)37-14-11-17-19(30)9-10-22(24(17)21(37)15-36-13-6-8-23(36)38)42-16-20-25(26(31)32)35(2)34-33-20/h9-10,18,21,26H,3-8,11-16H2,1-2H3,(H,40,41)/t18?,21-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 608.09 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175598451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).