4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate

C46H50N8O4 — CID 158417910

IUPAC4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)C1=Cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2N2c3ccccc3NC12.C[C@@H]1C[C@H](C)CN(c2ccnc3c2cc(C(=O)O)c2nc4ccccc4n23)C1
InChIInChI=1S/C24H28N4O2.C22H22N4O2/c1-4-30-24(29)18-12-17-20(27-13-15(2)11-16(3)14-27)9-10-25-22(17)28-21-8-6-5-7-19(21)26-23(18)28;1-13-9-14(2)12-25(11-13)18-7-8-23-20-15(18)10-16(22(27)28)21-24-17-5-3-4-6-19(17)26(20)21/h5-10,12,15-16,23,26H,4,11,13-14H2,1-3H3;3-8,10,13-14H,9,11-12H2,1-2H3,(H,27,28)/t15-,16+,23?;13-,14+
InChIKeyHACXYSGMAYKWEJ-FONZEKHDSA-N
MW778.96 g/mol
LogP8.63
Rot. Bonds5

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate (PubChem CID 158417910) has the molecular formula C46H50N8O4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate.

Molecular Properties

Compound Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
PubChem CID158417910
Molecular FormulaC46H50N8O4
Molecular Weight778.96 g/mol
Exact Mass778.40
IUPAC Name4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate
SMILESCCOC(=O)C1=Cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2N2c3ccccc3NC12.C[C@@H]1C[C@H](C)CN(c2ccnc3c2cc(C(=O)O)c2nc4ccccc4n23)C1
InChIInChI=1S/C24H28N4O2.C22H22N4O2/c1-4-30-24(29)18-12-17-20(27-13-15(2)11-16(3)14-27)9-10-25-22(17)28-21-8-6-5-7-19(21)26-23(18)28;1-13-9-14(2)12-25(11-13)18-7-8-23-20-15(18)10-16(22(27)28)21-24-17-5-3-4-6-19(17)26(20)21/h5-10,12,15-16,23,26H,4,11,13-14H2,1-3H3;3-8,10,13-14H,9,11-12H2,1-2H3,(H,27,28)/t15-,16+,23?;13-,14+
InChIKeyHACXYSGMAYKWEJ-FONZEKHDSA-N
XLogP8.63
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate with MolForge

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Related Compounds

6-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-3-carboxylic acid
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ethyl 4-[4-[[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]pyrrolo[1,2-a]quinoxaline-2-carboxylate
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US9725449, Example 348
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3-Carbethoxy-12-cyanoindolizino[2,3-b]quinoxaline
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2-(3,5-Dimethylpiperazin-1-yl)-3-fluorobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
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6-(2-cyclobutylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;methyl 4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]benzoate
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3,3-Difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridine;ethyl 4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoate;4-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzaldehyde
CID 157088310
methyl 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate;3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylic acid;[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-piperidin-1-ylmethanone;hydrochloride
CID 159505469
2-(2-Methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carboxylic acid;[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]-4-pyridinyl]methanol
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CID 163839176
CID 163839176

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate (CID 158417910) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate.
What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate is CCOC(=O)C1=Cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2N2c3ccccc3NC12.C[C@@H]1C[C@H](C)CN(c2ccnc3c2cc(C(=O)O)c2nc4ccccc4n23)C1.
What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
The InChIKey is HACXYSGMAYKWEJ-FONZEKHDSA-N. The full InChI is InChI=1S/C24H28N4O2.C22H22N4O2/c1-4-30-24(29)18-12-17-20(27-13-15(2)11-16(3)14-27)9-10-25-22(17)28-21-8-6-5-7-19(21)26-23(18)28;1-13-9-14(2)12-25(11-13)18-7-8-23-20-15(18)10-16(22(27)28)21-24-17-5-3-4-6-19(17)26(20)21/h5-10,12,15-16,23,26H,4,11,13-14H2,1-3H3;3-8,10,13-14H,9,11-12H2,1-2H3,(H,27,28)/t15-,16+,23?;13-,14+.
What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate?
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate has a molecular weight of 778.96 g/mol, XLogP of 8.63, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid;ethyl 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6a,7-dihydrobenzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylate is sourced from PubChem (CID 158417910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).