4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid

C28H26FN5O4 — CID 122604896

IUPAC4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid
SMILESNC(=O)c1cncc2c3cc(C(=O)O)ccc3n(N3CCC[C@]4(CCCN(c5ccc(F)cc5)C4=O)C3)c12
InChIInChI=1S/C28H26FN5O4/c29-18-4-6-19(7-5-18)33-12-2-10-28(27(33)38)9-1-11-32(16-28)34-23-8-3-17(26(36)37)13-20(23)21-14-31-15-22(24(21)34)25(30)35/h3-8,13-15H,1-2,9-12,16H2,(H2,30,35)(H,36,37)/t28-/m0/s1
InChIKeyLMTIBGHIFILRPM-NDEPHWFRSA-N
MW515.55 g/mol
LogP3.67
Rot. Bonds4

About 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid

4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 122604896) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID122604896
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid
SMILESNC(=O)c1cncc2c3cc(C(=O)O)ccc3n(N3CCC[C@]4(CCCN(c5ccc(F)cc5)C4=O)C3)c12
InChIInChI=1S/C28H26FN5O4/c29-18-4-6-19(7-5-18)33-12-2-10-28(27(33)38)9-1-11-32(16-28)34-23-8-3-17(26(36)37)13-20(23)21-14-31-15-22(24(21)34)25(30)35/h3-8,13-15H,1-2,9-12,16H2,(H2,30,35)(H,36,37)/t28-/m0/s1
InChIKeyLMTIBGHIFILRPM-NDEPHWFRSA-N
XLogP3.67
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1'-[(3-Methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 57388001
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
CID 118561137
2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 54580943
1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid
CID 97527887
4-[9-(1-Methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(prop-2-enoylamino)benzoic acid
CID 137637975
benzoic acid, 4-(6-fluoro-3,5-dihydro-3-oxo-2H-pyrazolo[4,3-c]quinolin-2-yl)-
CID 644103
6-[(E)-2-[3-(4-fluorophenyl)-1H-indazol-5-yl]ethenyl]pyridine-3-carboxylic acid
CID 20789085
US10196354, Example 1K
CID 73297002
9-(Pyridin-4-yl)-9h-carbazole-3,6-dicarboxylic acid
CID 133083665
1-(6-methylpyridine-3-carbonyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118743502
4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
CID 10134788

Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid (CID 122604896) is 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid is NC(=O)c1cncc2c3cc(C(=O)O)ccc3n(N3CCC[C@]4(CCCN(c5ccc(F)cc5)C4=O)C3)c12.
What is the InChIKey of 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is LMTIBGHIFILRPM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26FN5O4/c29-18-4-6-19(7-5-18)33-12-2-10-28(27(33)38)9-1-11-32(16-28)34-23-8-3-17(26(36)37)13-20(23)21-14-31-15-22(24(21)34)25(30)35/h3-8,13-15H,1-2,9-12,16H2,(H2,30,35)(H,36,37)/t28-/m0/s1.
What are the key properties of 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid?
4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-5-[(6R)-2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[5.5]undecan-8-yl]pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 122604896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).