N-tert-butylisoquinoline-1-carboxamide

C14H16N2O — CID 62046176

IUPACN-tert-butylisoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C14H16N2O/c1-14(2,3)16-13(17)12-11-7-5-4-6-10(11)8-9-15-12/h4-9H,1-3H3,(H,16,17)
InChIKeyLUZFUSYJBSWAOQ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.76
Rot. Bonds1

About N-tert-butylisoquinoline-1-carboxamide

N-tert-butylisoquinoline-1-carboxamide (PubChem CID 62046176) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is N-tert-butylisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-tert-butylisoquinoline-1-carboxamide
PubChem CID62046176
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC NameN-tert-butylisoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C14H16N2O/c1-14(2,3)16-13(17)12-11-7-5-4-6-10(11)8-9-15-12/h4-9H,1-3H3,(H,16,17)
InChIKeyLUZFUSYJBSWAOQ-UHFFFAOYSA-N
XLogP2.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butylisoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butylisoquinoline-1-carboxamide?
The IUPAC name of N-tert-butylisoquinoline-1-carboxamide (CID 62046176) is N-tert-butylisoquinoline-1-carboxamide.
What is the SMILES notation for N-tert-butylisoquinoline-1-carboxamide?
The canonical SMILES for N-tert-butylisoquinoline-1-carboxamide is CC(C)(C)NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-tert-butylisoquinoline-1-carboxamide?
The InChIKey is LUZFUSYJBSWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)16-13(17)12-11-7-5-4-6-10(11)8-9-15-12/h4-9H,1-3H3,(H,16,17).
What are the key properties of N-tert-butylisoquinoline-1-carboxamide?
N-tert-butylisoquinoline-1-carboxamide has a molecular weight of 228.30 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylisoquinoline-1-carboxamide is sourced from PubChem (CID 62046176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).