2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one

C29H22N4O2 — CID 53494801

IUPAC2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESO=C1NCCc2nc(-c3cccc(-c4cccc(O)c4)c3)cc(Nc3cccc4ncccc34)c21
InChIInChI=1S/C29H22N4O2/c34-21-8-2-6-19(16-21)18-5-1-7-20(15-18)26-17-27(28-25(33-26)12-14-31-29(28)35)32-24-11-3-10-23-22(24)9-4-13-30-23/h1-11,13,15-17,34H,12,14H2,(H,31,35)(H,32,33)
InChIKeyBUWUSUNGGWBCBV-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.70
Rot. Bonds4

About 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one

2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one (PubChem CID 53494801) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
PubChem CID53494801
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESO=C1NCCc2nc(-c3cccc(-c4cccc(O)c4)c3)cc(Nc3cccc4ncccc34)c21
InChIInChI=1S/C29H22N4O2/c34-21-8-2-6-19(16-21)18-5-1-7-20(15-18)26-17-27(28-25(33-26)12-14-31-29(28)35)32-24-11-3-10-23-22(24)9-4-13-30-23/h1-11,13,15-17,34H,12,14H2,(H,31,35)(H,32,33)
InChIKeyBUWUSUNGGWBCBV-UHFFFAOYSA-N
XLogP5.70
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The IUPAC name of 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one (CID 53494801) is 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one is O=C1NCCc2nc(-c3cccc(-c4cccc(O)c4)c3)cc(Nc3cccc4ncccc34)c21.
What is the InChIKey of 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The InChIKey is BUWUSUNGGWBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c34-21-8-2-6-19(16-21)18-5-1-7-20(15-18)26-17-27(28-25(33-26)12-14-31-29(28)35)32-24-11-3-10-23-22(24)9-4-13-30-23/h1-11,13,15-17,34H,12,14H2,(H,31,35)(H,32,33).
What are the key properties of 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one has a molecular weight of 458.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxyphenyl)phenyl]-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 53494801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).