2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide

C23H21N3O2 — CID 53147690

IUPAC2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCc1ccncc1)C1c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C23H21N3O2/c27-21-14-19-8-4-5-9-20(19)22(26(21)16-18-6-2-1-3-7-18)23(28)25-15-17-10-12-24-13-11-17/h1-13,22H,14-16H2,(H,25,28)
InChIKeyIWNDHYQIMCVEAG-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.02
Rot. Bonds5

About 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide

2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147690) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147690
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCc1ccncc1)C1c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C23H21N3O2/c27-21-14-19-8-4-5-9-20(19)22(26(21)16-18-6-2-1-3-7-18)23(28)25-15-17-10-12-24-13-11-17/h1-13,22H,14-16H2,(H,25,28)
InChIKeyIWNDHYQIMCVEAG-UHFFFAOYSA-N
XLogP3.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide (CID 53147690) is 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide is O=C(NCc1ccncc1)C1c2ccccc2CC(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is IWNDHYQIMCVEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c27-21-14-19-8-4-5-9-20(19)22(26(21)16-18-6-2-1-3-7-18)23(28)25-15-17-10-12-24-13-11-17/h1-13,22H,14-16H2,(H,25,28).
What are the key properties of 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide?
2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).