1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide

C20H24N6O3S — CID 96539581

IUPAC1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCC[C@H]2NS(C)(=O)=O)nnn1-c1cccc2cnccc12
InChIInChI=1S/C20H24N6O3S/c1-13-19(20(27)22-12-15-6-3-7-17(15)24-30(2,28)29)23-25-26(13)18-8-4-5-14-11-21-10-9-16(14)18/h4-5,8-11,15,17,24H,3,6-7,12H2,1-2H3,(H,22,27)/t15-,17+/m0/s1
InChIKeyKGORVHKPFUEUHH-DOTOQJQBSA-N
MW428.52 g/mol
LogP1.57
Rot. Bonds6

About 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide

1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide (PubChem CID 96539581) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
PubChem CID96539581
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCC[C@H]2NS(C)(=O)=O)nnn1-c1cccc2cnccc12
InChIInChI=1S/C20H24N6O3S/c1-13-19(20(27)22-12-15-6-3-7-17(15)24-30(2,28)29)23-25-26(13)18-8-4-5-14-11-21-10-9-16(14)18/h4-5,8-11,15,17,24H,3,6-7,12H2,1-2H3,(H,22,27)/t15-,17+/m0/s1
InChIKeyKGORVHKPFUEUHH-DOTOQJQBSA-N
XLogP1.57
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide (CID 96539581) is 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NC[C@@H]2CCC[C@H]2NS(C)(=O)=O)nnn1-c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is KGORVHKPFUEUHH-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-13-19(20(27)22-12-15-6-3-7-17(15)24-30(2,28)29)23-25-26(13)18-8-4-5-14-11-21-10-9-16(14)18/h4-5,8-11,15,17,24H,3,6-7,12H2,1-2H3,(H,22,27)/t15-,17+/m0/s1.
What are the key properties of 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide?
1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-N-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 96539581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).