1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide

C26H29N3O3 — CID 118934809

IUPAC1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide
SMILESO=C(NCCC(O)CN1CCc2ccccc2C1)c1ccn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C26H29N3O3/c30-24(19-28-14-11-21-8-4-5-9-23(21)18-28)10-13-27-26(32)22-12-15-29(25(31)16-22)17-20-6-2-1-3-7-20/h1-9,12,15-16,24,30H,10-11,13-14,17-19H2,(H,27,32)
InChIKeyQXGOEBTUAXZQFF-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.44
Rot. Bonds8

About 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide

1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide (PubChem CID 118934809) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide
PubChem CID118934809
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide
SMILESO=C(NCCC(O)CN1CCc2ccccc2C1)c1ccn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C26H29N3O3/c30-24(19-28-14-11-21-8-4-5-9-23(21)18-28)10-13-27-26(32)22-12-15-29(25(31)16-22)17-20-6-2-1-3-7-20/h1-9,12,15-16,24,30H,10-11,13-14,17-19H2,(H,27,32)
InChIKeyQXGOEBTUAXZQFF-UHFFFAOYSA-N
XLogP2.44
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide (CID 118934809) is 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide is O=C(NCCC(O)CN1CCc2ccccc2C1)c1ccn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide?
The InChIKey is QXGOEBTUAXZQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-24(19-28-14-11-21-8-4-5-9-23(21)18-28)10-13-27-26(32)22-12-15-29(25(31)16-22)17-20-6-2-1-3-7-20/h1-9,12,15-16,24,30H,10-11,13-14,17-19H2,(H,27,32).
What are the key properties of 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide?
1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 118934809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).