7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid

C34H36N4O5 — CID 122527879

IUPAC7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C34H36N4O5/c1-20-15-27-29(36-19-28(31(27)39)34(42)43)17-26(20)23-11-7-21(8-12-23)16-30(33(41)37-25-5-3-2-4-6-25)38-32(40)24-13-9-22(18-35)10-14-24/h2-8,11-12,15,17,19,22,24,30H,9-10,13-14,16,18,35H2,1H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/t22?,24?,30-/m0/s1
InChIKeyNSSRMHRINRKCPU-XUOXIDSFSA-N
MW580.69 g/mol
LogP4.63
Rot. Bonds9

About 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid

7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 122527879) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID122527879
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Name7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1cc2c(=O)c(C(=O)O)c[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C34H36N4O5/c1-20-15-27-29(36-19-28(31(27)39)34(42)43)17-26(20)23-11-7-21(8-12-23)16-30(33(41)37-25-5-3-2-4-6-25)38-32(40)24-13-9-22(18-35)10-14-24/h2-8,11-12,15,17,19,22,24,30H,9-10,13-14,16,18,35H2,1H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/t22?,24?,30-/m0/s1
InChIKeyNSSRMHRINRKCPU-XUOXIDSFSA-N
XLogP4.63
TPSA154.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

3-[3-[4-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-methyl-3-oxo-2-propan-2-yl-1H-indazol-6-yl)phenyl]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3-tetrafluoropropanoic acid
CID 122551275
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propyl]phenyl]-3-methylbenzamide;5-(hydroxymethyl)pyrrolidin-2-one
CID 144813321
6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
CID 122528280
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-3-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122528122
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123354430
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272
4-oxo-6-[[(2S)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]-1H-quinoline-3-carboxylic acid
CID 166801916
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propyl]phenyl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylbenzamide;hydrochloride
CID 122528232
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-(aminomethyl)-N-[(2S)-3-[3-[5-(benzylamino)sulfanyl-2-methylphenyl]phenyl]-1-oxo-1-[(3-oxo-1,2-dihydroindazol-6-yl)amino]propan-2-yl]cyclohexane-1-carboxamide
CID 144813487
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid (CID 122527879) is 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid is Cc1cc2c(=O)c(C(=O)O)c[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is NSSRMHRINRKCPU-XUOXIDSFSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-20-15-27-29(36-19-28(31(27)39)34(42)43)17-26(20)23-11-7-21(8-12-23)16-30(33(41)37-25-5-3-2-4-6-25)38-32(40)24-13-9-22(18-35)10-14-24/h2-8,11-12,15,17,19,22,24,30H,9-10,13-14,16,18,35H2,1H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/t22?,24?,30-/m0/s1.
What are the key properties of 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid?
7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 4.63, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-anilino-3-oxopropyl]phenyl]-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 122527879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).