N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide

C17H23N3O — CID 103464570

IUPACN-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide
SMILESCCC(C)(C)CNC(=O)c1cc2ccccc2c(NC)n1
InChIInChI=1S/C17H23N3O/c1-5-17(2,3)11-19-16(21)14-10-12-8-6-7-9-13(12)15(18-4)20-14/h6-10H,5,11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyAFVNZHQVMSZZJW-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.44
Rot. Bonds5

About N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide

N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide (PubChem CID 103464570) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide
PubChem CID103464570
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide
SMILESCCC(C)(C)CNC(=O)c1cc2ccccc2c(NC)n1
InChIInChI=1S/C17H23N3O/c1-5-17(2,3)11-19-16(21)14-10-12-8-6-7-9-13(12)15(18-4)20-14/h6-10H,5,11H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyAFVNZHQVMSZZJW-UHFFFAOYSA-N
XLogP3.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide?
The IUPAC name of N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide (CID 103464570) is N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide is CCC(C)(C)CNC(=O)c1cc2ccccc2c(NC)n1.
What is the InChIKey of N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide?
The InChIKey is AFVNZHQVMSZZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-5-17(2,3)11-19-16(21)14-10-12-8-6-7-9-13(12)15(18-4)20-14/h6-10H,5,11H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide?
N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-1-(methylamino)isoquinoline-3-carboxamide is sourced from PubChem (CID 103464570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).