1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one

C29H40ClN5O4 — CID 175927918

IUPAC1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
SMILESCOCCc1c(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C)CC3)nnn1C
InChIInChI=1S/C29H40ClN5O4/c1-19-7-4-5-8-20(19)29(37)35-15-12-21-22(30)10-11-26(28(21)25(35)17-34-14-6-9-27(34)36)39-18-23-24(13-16-38-3)33(2)32-31-23/h10-11,19-20,25H,4-9,12-18H2,1-3H3/t19-,20+,25+/m0/s1
InChIKeyYETLENWHCBVXRW-WZOHSFFVSA-N
MW558.12 g/mol
LogP4.11
Rot. Bonds9

About 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one

1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one (PubChem CID 175927918) has the molecular formula C29H40ClN5O4 and a molecular weight of 558.12 g/mol. Its IUPAC name is 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
PubChem CID175927918
Molecular FormulaC29H40ClN5O4
Molecular Weight558.12 g/mol
Exact Mass557.28
IUPAC Name1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
SMILESCOCCc1c(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C)CC3)nnn1C
InChIInChI=1S/C29H40ClN5O4/c1-19-7-4-5-8-20(19)29(37)35-15-12-21-22(30)10-11-26(28(21)25(35)17-34-14-6-9-27(34)36)39-18-23-24(13-16-38-3)33(2)32-31-23/h10-11,19-20,25H,4-9,12-18H2,1-3H3/t19-,20+,25+/m0/s1
InChIKeyYETLENWHCBVXRW-WZOHSFFVSA-N
XLogP4.11
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.12
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

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)-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
2-[8-[[2,5-bis(difluoromethyl)triazol-4-yl]methoxy]-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170245767
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
(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
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-8-([1,2]oxazolo[5,4-b]pyridin-3-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 166492754
(1R)-2-[(1S)-5-chloro-1-[(2-oxopyrrolidin-1-yl)methyl]-8-(pyridazin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-N-methylcyclohexane-1-carboxamide
CID 175598425
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
2-[(1S)-5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598523
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one (CID 175927918) is 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one is COCCc1c(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C)CC3)nnn1C.
What is the InChIKey of 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is YETLENWHCBVXRW-WZOHSFFVSA-N. The full InChI is InChI=1S/C29H40ClN5O4/c1-19-7-4-5-8-20(19)29(37)35-15-12-21-22(30)10-11-26(28(21)25(35)17-34-14-6-9-27(34)36)39-18-23-24(13-16-38-3)33(2)32-31-23/h10-11,19-20,25H,4-9,12-18H2,1-3H3/t19-,20+,25+/m0/s1.
What are the key properties of 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one?
1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 558.12 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175927918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).