3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline

C32H32N4O2 — CID 142997433

IUPAC3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline
SMILESCc1ccc2nc(-c3ccnc4ccccc34)ccc2c1.Nc1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C19H14N2.C13H18N2O2/c1-13-6-8-17-14(12-13)7-9-19(21-17)16-10-11-20-18-5-3-2-4-15(16)18;14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h2-12H,1H3;6-8,10,15H,1-5,14H2,(H,16,17)
InChIKeyPVAIMUUGVCQARN-UHFFFAOYSA-N
MW504.63 g/mol
LogP7.47
Rot. Bonds4

About 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline

3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline (PubChem CID 142997433) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline.

Molecular Properties

Compound Name3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline
PubChem CID142997433
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline
SMILESCc1ccc2nc(-c3ccnc4ccccc34)ccc2c1.Nc1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C19H14N2.C13H18N2O2/c1-13-6-8-17-14(12-13)7-9-19(21-17)16-10-11-20-18-5-3-2-4-15(16)18;14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h2-12H,1H3;6-8,10,15H,1-5,14H2,(H,16,17)
InChIKeyPVAIMUUGVCQARN-UHFFFAOYSA-N
XLogP7.47
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
Cinchoninic acid, 6-methyl-2-(3-pyridyl)-
CID 21187
2-(Pyridin-2-yl)quinoline-4-carboxylic acid
CID 24103
AMPD2 Inhibitor
CID 91970656
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
(3aS,4R,9bR)-4-(pyridin-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1203912
5-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzylamino)-1-naphthoic acid
CID 25225010
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
Cinchoninic acid, 6-methyl-2-(4-pyridyl)-
CID 21652
6-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 91970655
4-[[Oxo-[2-(2-pyridinyl)-4-quinolinyl]methyl]amino]benzoic acid methyl ester
CID 2220860
Methyl 4-({[2-(pyridin-4-yl)quinolin-4-yl]carbonyl}amino)benzoate
CID 2327757

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline?
The IUPAC name of 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline (CID 142997433) is 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline.
What is the SMILES notation for 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline?
The canonical SMILES for 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline is Cc1ccc2nc(-c3ccnc4ccccc34)ccc2c1.Nc1cc(C(=O)O)ccc1NC1CCCCC1.
What is the InChIKey of 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline?
The InChIKey is PVAIMUUGVCQARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2.C13H18N2O2/c1-13-6-8-17-14(12-13)7-9-19(21-17)16-10-11-20-18-5-3-2-4-15(16)18;14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h2-12H,1H3;6-8,10,15H,1-5,14H2,(H,16,17).
What are the key properties of 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline?
3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline has a molecular weight of 504.63 g/mol, XLogP of 7.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclohexylamino)benzoic acid;6-methyl-2-quinolin-4-ylquinoline is sourced from PubChem (CID 142997433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).