2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one

C18H21N5O — CID 91760447

IUPAC2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one
SMILESCCn1c(Cn2ccc3ccccc3c2=O)nnc1C1CC(N)C1
InChIInChI=1S/C18H21N5O/c1-2-23-16(20-21-17(23)13-9-14(19)10-13)11-22-8-7-12-5-3-4-6-15(12)18(22)24/h3-8,13-14H,2,9-11,19H2,1H3
InChIKeyRNSBBJNCXPZWKH-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.87
Rot. Bonds4

About 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one

2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one (PubChem CID 91760447) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one
PubChem CID91760447
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one
SMILESCCn1c(Cn2ccc3ccccc3c2=O)nnc1C1CC(N)C1
InChIInChI=1S/C18H21N5O/c1-2-23-16(20-21-17(23)13-9-14(19)10-13)11-22-8-7-12-5-3-4-6-15(12)18(22)24/h3-8,13-14H,2,9-11,19H2,1H3
InChIKeyRNSBBJNCXPZWKH-UHFFFAOYSA-N
XLogP1.87
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one?
The IUPAC name of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one (CID 91760447) is 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one.
What is the SMILES notation for 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one?
The canonical SMILES for 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one is CCn1c(Cn2ccc3ccccc3c2=O)nnc1C1CC(N)C1.
What is the InChIKey of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one?
The InChIKey is RNSBBJNCXPZWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-23-16(20-21-17(23)13-9-14(19)10-13)11-22-8-7-12-5-3-4-6-15(12)18(22)24/h3-8,13-14H,2,9-11,19H2,1H3.
What are the key properties of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one?
2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one has a molecular weight of 323.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]isoquinolin-1-one is sourced from PubChem (CID 91760447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).