N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide

C16H18N4O — CID 62174806

IUPACN-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide
SMILESCCN(CCC#N)C(=O)c1cc2ccccc2c(NC)n1
InChIInChI=1S/C16H18N4O/c1-3-20(10-6-9-17)16(21)14-11-12-7-4-5-8-13(12)15(18-2)19-14/h4-5,7-8,11H,3,6,10H2,1-2H3,(H,18,19)
InChIKeyNZNDXBMNSPUSDT-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.65
Rot. Bonds5

About N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide

N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide (PubChem CID 62174806) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide
PubChem CID62174806
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide
SMILESCCN(CCC#N)C(=O)c1cc2ccccc2c(NC)n1
InChIInChI=1S/C16H18N4O/c1-3-20(10-6-9-17)16(21)14-11-12-7-4-5-8-13(12)15(18-2)19-14/h4-5,7-8,11H,3,6,10H2,1-2H3,(H,18,19)
InChIKeyNZNDXBMNSPUSDT-UHFFFAOYSA-N
XLogP2.65
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide (CID 62174806) is N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide is CCN(CCC#N)C(=O)c1cc2ccccc2c(NC)n1.
What is the InChIKey of N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide?
The InChIKey is NZNDXBMNSPUSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-20(10-6-9-17)16(21)14-11-12-7-4-5-8-13(12)15(18-2)19-14/h4-5,7-8,11H,3,6,10H2,1-2H3,(H,18,19).
What are the key properties of N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide?
N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide has a molecular weight of 282.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-ethyl-1-(methylamino)isoquinoline-3-carboxamide is sourced from PubChem (CID 62174806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).