3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C30H32N4O4 — CID 144764230

IUPAC3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC.CC1COc2ccc(Oc3ccnc4c3CCC(=O)N4)cc21.N#CC1(c2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C17H16N2O3.C11H10N2O.C2H6/c1-10-9-21-14-4-2-11(8-13(10)14)22-15-6-7-18-17-12(15)3-5-16(20)19-17;12-7-11(4-5-11)9-3-1-2-8(6-9)10(13)14;1-2/h2,4,6-8,10H,3,5,9H2,1H3,(H,18,19,20);1-3,6H,4-5H2,(H2,13,14);1-2H3
InChIKeyDXFRUAZMBSRNOZ-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.62
Rot. Bonds4

About 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 144764230) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID144764230
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC.CC1COc2ccc(Oc3ccnc4c3CCC(=O)N4)cc21.N#CC1(c2cccc(C(N)=O)c2)CC1
InChIInChI=1S/C17H16N2O3.C11H10N2O.C2H6/c1-10-9-21-14-4-2-11(8-13(10)14)22-15-6-7-18-17-12(15)3-5-16(20)19-17;12-7-11(4-5-11)9-3-1-2-8(6-9)10(13)14;1-2/h2,4,6-8,10H,3,5,9H2,1H3,(H,18,19,20);1-3,6H,4-5H2,(H2,13,14);1-2H3
InChIKeyDXFRUAZMBSRNOZ-UHFFFAOYSA-N
XLogP5.62
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Related Compounds

N-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(1-cyanocyclopropyl)benzamide
CID 86763894
ethyl (1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 140919947
5-[[3-methyl-2-(5-phenyl-1H-imidazol-2-yl)-2,3-dihydro-1-benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 135245050
ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate
CID 149053034
5-[[3-(4-methyl-1H-benzimidazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 163561075
5-[[2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-methyl-2,3-dihydro-1-benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 126517319
1-[[(1S,1aS,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]oxy]-3-(2,6-difluorophenyl)urea
CID 135161585
5-[[3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118948531
5-[[3-(5-pyridin-4-yl-3H-pyrrol-2-yl)-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158835012
5-[[3-[5-(2-methyl-3-pyridinyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 163641755
5-[[(1S,1aR,6bR)-1-[3-(2-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 147942263
ethane;5-[[3-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 145030753

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 144764230) is 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is CC.CC1COc2ccc(Oc3ccnc4c3CCC(=O)N4)cc21.N#CC1(c2cccc(C(N)=O)c2)CC1.
What is the InChIKey of 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is DXFRUAZMBSRNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3.C11H10N2O.C2H6/c1-10-9-21-14-4-2-11(8-13(10)14)22-15-6-7-18-17-12(15)3-5-16(20)19-17;12-7-11(4-5-11)9-3-1-2-8(6-9)10(13)14;1-2/h2,4,6-8,10H,3,5,9H2,1H3,(H,18,19,20);1-3,6H,4-5H2,(H2,13,14);1-2H3.
What are the key properties of 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 512.61 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopropyl)benzamide;ethane;5-[(3-methyl-2,3-dihydro-1-benzofuran-5-yl)oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 144764230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).