3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one

C34H33N5O — CID 11526572

IUPAC3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
SMILESO=c1[nH]ccc2nc(-c3ccc(CNCCN4CC5CN(c6ccccc6)C5C4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C34H33N5O/c40-34-30-19-29(25-7-3-1-4-8-25)33(37-31(30)15-16-36-34)26-13-11-24(12-14-26)20-35-17-18-38-21-27-22-39(32(27)23-38)28-9-5-2-6-10-28/h1-16,19,27,32,35H,17-18,20-23H2,(H,36,40)
InChIKeyJEIMNFKVUAPVIU-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.17
Rot. Bonds8

About 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one

3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one (PubChem CID 11526572) has the molecular formula C34H33N5O and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
PubChem CID11526572
Molecular FormulaC34H33N5O
Molecular Weight527.67 g/mol
Exact Mass527.27
IUPAC Name3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
SMILESO=c1[nH]ccc2nc(-c3ccc(CNCCN4CC5CN(c6ccccc6)C5C4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C34H33N5O/c40-34-30-19-29(25-7-3-1-4-8-25)33(37-31(30)15-16-36-34)26-13-11-24(12-14-26)20-35-17-18-38-21-27-22-39(32(27)23-38)28-9-5-2-6-10-28/h1-16,19,27,32,35H,17-18,20-23H2,(H,36,40)
InChIKeyJEIMNFKVUAPVIU-UHFFFAOYSA-N
XLogP5.17
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one with MolForge

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Related Compounds

3-phenyl-2-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11719060
2-[4-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-ylmethyl)phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 143309013
2-[4-[[2-[(5-nitro-2-pyridinyl)amino]ethylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 11554977
1-[(3R)-1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]pyrrolidin-3-yl]-3-phenylurea
CID 59846146
2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 177349423
2-[4-[[(6-methoxy-1H-benzimidazol-2-yl)methylamino]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 91347562
3-phenyl-2-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 177349433
2-[4-(1-aminopropyl)phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 46865724
2-[4-[[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11527352
1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
CID 11621519
3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11663661
[2-methyl-1-[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]propyl]azanium
CID 58524517

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
The IUPAC name of 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one (CID 11526572) is 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one is O=c1[nH]ccc2nc(-c3ccc(CNCCN4CC5CN(c6ccccc6)C5C4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
The InChIKey is JEIMNFKVUAPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O/c40-34-30-19-29(25-7-3-1-4-8-25)33(37-31(30)15-16-36-34)26-13-11-24(12-14-26)20-35-17-18-38-21-27-22-39(32(27)23-38)28-9-5-2-6-10-28/h1-16,19,27,32,35H,17-18,20-23H2,(H,36,40).
What are the key properties of 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one?
3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one has a molecular weight of 527.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[[2-(6-phenyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)ethylamino]methyl]phenyl]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11526572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).