(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one

C20H22N6O2 — CID 97314089

IUPAC(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)[C@H]2C(C)C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C20H22N6O2/c1-12(2)18-19(27)22-9-10-25(18)20(28)17-13(3)26(24-23-17)16-6-4-5-14-11-21-8-7-15(14)16/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,27)/t18-/m1/s1
InChIKeyNKMUKALZLROHTH-GOSISDBHSA-N
MW378.44 g/mol
LogP1.72
Rot. Bonds3

About (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one

(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one (PubChem CID 97314089) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
PubChem CID97314089
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one
SMILESCc1c(C(=O)N2CCNC(=O)[C@H]2C(C)C)nnn1-c1cccc2cnccc12
InChIInChI=1S/C20H22N6O2/c1-12(2)18-19(27)22-9-10-25(18)20(28)17-13(3)26(24-23-17)16-6-4-5-14-11-21-8-7-15(14)16/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,27)/t18-/m1/s1
InChIKeyNKMUKALZLROHTH-GOSISDBHSA-N
XLogP1.72
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one?
The IUPAC name of (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one (CID 97314089) is (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one is Cc1c(C(=O)N2CCNC(=O)[C@H]2C(C)C)nnn1-c1cccc2cnccc12.
What is the InChIKey of (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one?
The InChIKey is NKMUKALZLROHTH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12(2)18-19(27)22-9-10-25(18)20(28)17-13(3)26(24-23-17)16-6-4-5-14-11-21-8-7-15(14)16/h4-8,11-12,18H,9-10H2,1-3H3,(H,22,27)/t18-/m1/s1.
What are the key properties of (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one?
(3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one has a molecular weight of 378.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 97314089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).