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

C25H30ClF2N5O3 — CID 175927858

IUPAC1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2CCCC2)CC3)c1C(F)F
InChIInChI=1S/C25H30ClF2N5O3/c1-31-23(24(27)28)18(29-30-31)14-36-20-9-8-17(26)16-10-12-33(25(35)15-5-2-3-6-15)19(22(16)20)13-32-11-4-7-21(32)34/h8-9,15,19,24H,2-7,10-14H2,1H3/t19-/m1/s1
InChIKeyYAAVAWMPLGBHEA-LJQANCHMSA-N
MW522.00 g/mol
LogP4.22
Rot. Bonds7

About 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

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 (PubChem CID 175927858) has the molecular formula C25H30ClF2N5O3 and a molecular weight of 522.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
PubChem CID175927858
Molecular FormulaC25H30ClF2N5O3
Molecular Weight522.00 g/mol
Exact Mass521.20
IUPAC Name1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2CCCC2)CC3)c1C(F)F
InChIInChI=1S/C25H30ClF2N5O3/c1-31-23(24(27)28)18(29-30-31)14-36-20-9-8-17(26)16-10-12-33(25(35)15-5-2-3-6-15)19(22(16)20)13-32-11-4-7-21(32)34/h8-9,15,19,24H,2-7,10-14H2,1H3/t19-/m1/s1
InChIKeyYAAVAWMPLGBHEA-LJQANCHMSA-N
XLogP4.22
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-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
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
(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
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
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
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
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
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1S,3R,4S,6R)-4-methylbicyclo[4.1.0]heptane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
CID 175927885
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2CCCC2=O)N(C(=O)C2CCCC2)CC3)c1C(F)F.
What is the InChIKey of 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?
The InChIKey is YAAVAWMPLGBHEA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30ClF2N5O3/c1-31-23(24(27)28)18(29-30-31)14-36-20-9-8-17(26)16-10-12-33(25(35)15-5-2-3-6-15)19(22(16)20)13-32-11-4-7-21(32)34/h8-9,15,19,24H,2-7,10-14H2,1H3/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 522.00 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175927858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).