2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one

C21H19N3O2 — CID 142225641

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2c(CO)cncc12
InChIInChI=1S/C21H19N3O2/c25-14-15-12-22-13-18-19(26)11-20(23-16-7-3-1-4-8-16)24(21(15)18)17-9-5-2-6-10-17/h2-3,5-13,23,25H,1,4,14H2
InChIKeyKDOJECANDDOVJZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.52
Rot. Bonds4

About 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one

2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one (PubChem CID 142225641) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one
PubChem CID142225641
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one
SMILESO=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2c(CO)cncc12
InChIInChI=1S/C21H19N3O2/c25-14-15-12-22-13-18-19(26)11-20(23-16-7-3-1-4-8-16)24(21(15)18)17-9-5-2-6-10-17/h2-3,5-13,23,25H,1,4,14H2
InChIKeyKDOJECANDDOVJZ-UHFFFAOYSA-N
XLogP3.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one (CID 142225641) is 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one is O=c1cc(NC2=CCCC=C2)n(-c2ccccc2)c2c(CO)cncc12.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one?
The InChIKey is KDOJECANDDOVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-14-15-12-22-13-18-19(26)11-20(23-16-7-3-1-4-8-16)24(21(15)18)17-9-5-2-6-10-17/h2-3,5-13,23,25H,1,4,14H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one?
2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one has a molecular weight of 345.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-8-(hydroxymethyl)-1-phenyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142225641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).