1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide

C31H27N3O3 — CID 70345467

IUPAC1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(=O)C12CC(c3ccc(-c4cccc(-n5cc(C(=O)NC6CC6)c(=O)c6cccnc65)c4)cc3)(C1)C2
InChIInChI=1S/C31H27N3O3/c1-19(35)30-16-31(17-30,18-30)22-9-7-20(8-10-22)21-4-2-5-24(14-21)34-15-26(29(37)33-23-11-12-23)27(36)25-6-3-13-32-28(25)34/h2-10,13-15,23H,11-12,16-18H2,1H3,(H,33,37)
InChIKeyDFTBGPVWSRKJJT-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.96
Rot. Bonds6

About 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide

1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 70345467) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID70345467
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(=O)C12CC(c3ccc(-c4cccc(-n5cc(C(=O)NC6CC6)c(=O)c6cccnc65)c4)cc3)(C1)C2
InChIInChI=1S/C31H27N3O3/c1-19(35)30-16-31(17-30,18-30)22-9-7-20(8-10-22)21-4-2-5-24(14-21)34-15-26(29(37)33-23-11-12-23)27(36)25-6-3-13-32-28(25)34/h2-10,13-15,23H,11-12,16-18H2,1H3,(H,33,37)
InChIKeyDFTBGPVWSRKJJT-UHFFFAOYSA-N
XLogP4.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
CID 70317544
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388
N-cyclopropyl-4-oxo-1-(3-thiophen-3-ylphenyl)-1,8-naphthyridine-3-carboxamide
CID 10178284
cis-(1R,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10412173
(2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]butanoic acid
CID 70316680
N-cyclopropyl-1-(3-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 58870012
N-cyclopropyl-1-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10136385
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 10200871
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91318440
sodium trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 23687341
trans-(1R,2R)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-methylphenyl]cyclopropane-1-carboxylic acid
CID 10480250
trans-(1R,2R)-2-[3-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 69158736

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 70345467) is 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide is CC(=O)C12CC(c3ccc(-c4cccc(-n5cc(C(=O)NC6CC6)c(=O)c6cccnc65)c4)cc3)(C1)C2.
What is the InChIKey of 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is DFTBGPVWSRKJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-19(35)30-16-31(17-30,18-30)22-9-7-20(8-10-22)21-4-2-5-24(14-21)34-15-26(29(37)33-23-11-12-23)27(36)25-6-3-13-32-28(25)34/h2-10,13-15,23H,11-12,16-18H2,1H3,(H,33,37).
What are the key properties of 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-acetyl-1-bicyclo[1.1.1]pentanyl)phenyl]phenyl]-N-cyclopropyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 70345467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).