N-(2-phenylethyl)isoquinoline-1-carboxamide

C18H16N2O — CID 5221438

IUPACN-(2-phenylethyl)isoquinoline-1-carboxamide
SMILESO=C(NCCc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C18H16N2O/c21-18(20-12-10-14-6-2-1-3-7-14)17-16-9-5-4-8-15(16)11-13-19-17/h1-9,11,13H,10,12H2,(H,20,21)
InChIKeyJRKSFTXPGKGVLR-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.21
Rot. Bonds4

About N-(2-phenylethyl)isoquinoline-1-carboxamide

N-(2-phenylethyl)isoquinoline-1-carboxamide (PubChem CID 5221438) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is N-(2-phenylethyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)isoquinoline-1-carboxamide
PubChem CID5221438
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC NameN-(2-phenylethyl)isoquinoline-1-carboxamide
SMILESO=C(NCCc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C18H16N2O/c21-18(20-12-10-14-6-2-1-3-7-14)17-16-9-5-4-8-15(16)11-13-19-17/h1-9,11,13H,10,12H2,(H,20,21)
InChIKeyJRKSFTXPGKGVLR-UHFFFAOYSA-N
XLogP3.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(2-phenylethyl)isoquinoline-1-carboxamide (CID 5221438) is N-(2-phenylethyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(2-phenylethyl)isoquinoline-1-carboxamide is O=C(NCCc1ccccc1)c1nccc2ccccc12.
What is the InChIKey of N-(2-phenylethyl)isoquinoline-1-carboxamide?
The InChIKey is JRKSFTXPGKGVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c21-18(20-12-10-14-6-2-1-3-7-14)17-16-9-5-4-8-15(16)11-13-19-17/h1-9,11,13H,10,12H2,(H,20,21).
What are the key properties of N-(2-phenylethyl)isoquinoline-1-carboxamide?
N-(2-phenylethyl)isoquinoline-1-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 5221438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).