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

C31H33N3O — CID 143309013

IUPAC2-[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
SMILESO=c1[nH]ccc2nc(-c3ccc(CN4CCC5CCCCCC5C4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C31H33N3O/c35-31-28-19-27(24-8-4-2-5-9-24)30(33-29(28)15-17-32-31)25-13-11-22(12-14-25)20-34-18-16-23-7-3-1-6-10-26(23)21-34/h2,4-5,8-9,11-15,17,19,23,26H,1,3,6-7,10,16,18,20-21H2,(H,32,35)
InChIKeyALEBLEBTIVNXTH-UHFFFAOYSA-N
MW463.63 g/mol
LogP6.66
Rot. Bonds4

About 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

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 (PubChem CID 143309013) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID143309013
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name2-[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
SMILESO=c1[nH]ccc2nc(-c3ccc(CN4CCC5CCCCCC5C4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C31H33N3O/c35-31-28-19-27(24-8-4-2-5-9-24)30(33-29(28)15-17-32-31)25-13-11-22(12-14-25)20-34-18-16-23-7-3-1-6-10-26(23)21-34/h2,4-5,8-9,11-15,17,19,23,26H,1,3,6-7,10,16,18,20-21H2,(H,32,35)
InChIKeyALEBLEBTIVNXTH-UHFFFAOYSA-N
XLogP6.66
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[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
3-phenyl-2-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 177349433
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-[[4-(5-pyridin-2-yltetrazol-2-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11607100
2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 11555530
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
3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11714410
4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile
CID 177349912
3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11527531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]ccc2nc(-c3ccc(CN4CCC5CCCCCC5C4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of 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?
The InChIKey is ALEBLEBTIVNXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O/c35-31-28-19-27(24-8-4-2-5-9-24)30(33-29(28)15-17-32-31)25-13-11-22(12-14-25)20-34-18-16-23-7-3-1-6-10-26(23)21-34/h2,4-5,8-9,11-15,17,19,23,26H,1,3,6-7,10,16,18,20-21H2,(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 463.63 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143309013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).