2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one

C22H21N3O — CID 163634850

IUPAC2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one
SMILESCC(N)c1ccc(-c2nc3cc[nH]c(=O)c3cc2C2C=CC=CC2)cc1
InChIInChI=1S/C22H21N3O/c1-14(23)15-7-9-17(10-8-15)21-18(16-5-3-2-4-6-16)13-19-20(25-21)11-12-24-22(19)26/h2-5,7-14,16H,6,23H2,1H3,(H,24,26)
InChIKeyHZFAGEABZXKBJO-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.21
Rot. Bonds3

About 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one

2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one (PubChem CID 163634850) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one
PubChem CID163634850
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one
SMILESCC(N)c1ccc(-c2nc3cc[nH]c(=O)c3cc2C2C=CC=CC2)cc1
InChIInChI=1S/C22H21N3O/c1-14(23)15-7-9-17(10-8-15)21-18(16-5-3-2-4-6-16)13-19-20(25-21)11-12-24-22(19)26/h2-5,7-14,16H,6,23H2,1H3,(H,24,26)
InChIKeyHZFAGEABZXKBJO-UHFFFAOYSA-N
XLogP4.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one?
The IUPAC name of 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one (CID 163634850) is 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one is CC(N)c1ccc(-c2nc3cc[nH]c(=O)c3cc2C2C=CC=CC2)cc1.
What is the InChIKey of 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one?
The InChIKey is HZFAGEABZXKBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14(23)15-7-9-17(10-8-15)21-18(16-5-3-2-4-6-16)13-19-20(25-21)11-12-24-22(19)26/h2-5,7-14,16H,6,23H2,1H3,(H,24,26).
What are the key properties of 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one?
2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one has a molecular weight of 343.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 163634850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).