3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)

C41H43N9O7 — CID 158173145

IUPAC3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)
SMILESC.C.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc2nccnc2c1.O=C(O)c1ccc2nccnc2c1.O=C(c1ccc2nccnc2c1)N1CCCCC1
InChIInChI=1S/C14H15N3O.2C9H6N2O2.C7H8N2O2.2CH4/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12;2*12-9(13)6-1-2-7-8(5-6)11-4-3-10-7;8-5-2-1-4(7(10)11)3-6(5)9;;/h4-7,10H,1-3,8-9H2;2*1-5H,(H,12,13);1-3H,8-9H2,(H,10,11);2*1H4
InChIKeyFXRTWKRWNIOUPS-UHFFFAOYSA-N
MW773.85 g/mol
LogP6.73
Rot. Bonds4

About 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)

3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid) (PubChem CID 158173145) has the molecular formula C41H43N9O7 and a molecular weight of 773.85 g/mol. Its IUPAC name is 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid).

Molecular Properties

Compound Name3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)
PubChem CID158173145
Molecular FormulaC41H43N9O7
Molecular Weight773.85 g/mol
Exact Mass773.33
IUPAC Name3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)
SMILESC.C.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc2nccnc2c1.O=C(O)c1ccc2nccnc2c1.O=C(c1ccc2nccnc2c1)N1CCCCC1
InChIInChI=1S/C14H15N3O.2C9H6N2O2.C7H8N2O2.2CH4/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12;2*12-9(13)6-1-2-7-8(5-6)11-4-3-10-7;8-5-2-1-4(7(10)11)3-6(5)9;;/h4-7,10H,1-3,8-9H2;2*1-5H,(H,12,13);1-3H,8-9H2,(H,10,11);2*1H4
InChIKeyFXRTWKRWNIOUPS-UHFFFAOYSA-N
XLogP6.73
TPSA261.59 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.85
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
5-[7-(Piperidine-1-carbonyl)quinoxalin-2-yl]pyridine-2-carboxylic acid
CID 135300447
4-[(Quinoxaline-6-carbonyl)-amino]-benzoic acid methyl ester
CID 873016
2-Phenyl-3-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 67041958
US10781185, Example 94
CID 67980342
3-Phenylquinoxaline-6-carboxylic acid
CID 343552
2-Methylquinoxaline-6-carboxylic acid
CID 59693782
2-Phenyl-3-(pyridin-4-yl)quinoxaline-6-carboxylic acid
CID 86718111
1-[(2,3-Dimethylquinoxalin-6-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
CID 56759952
11-Carboxydipyrido[3,2-a:2',3'-c]phenazine
CID 11221079
3-[[1-(4-Fluorophenyl)ethyl-(quinoxaline-6-carbonyl)amino]methyl]benzoic acid
CID 68288065
5-[3-(4-Fluorophenyl)-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
CID 89896693

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)?
The IUPAC name of 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid) (CID 158173145) is 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid).
What is the SMILES notation for 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)?
The canonical SMILES for 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid) is C.C.Nc1ccc(C(=O)O)cc1N.O=C(O)c1ccc2nccnc2c1.O=C(O)c1ccc2nccnc2c1.O=C(c1ccc2nccnc2c1)N1CCCCC1.
What is the InChIKey of 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)?
The InChIKey is FXRTWKRWNIOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O.2C9H6N2O2.C7H8N2O2.2CH4/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12;2*12-9(13)6-1-2-7-8(5-6)11-4-3-10-7;8-5-2-1-4(7(10)11)3-6(5)9;;/h4-7,10H,1-3,8-9H2;2*1-5H,(H,12,13);1-3H,8-9H2,(H,10,11);2*1H4.
What are the key properties of 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid)?
3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid) has a molecular weight of 773.85 g/mol, XLogP of 6.73, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzoic acid;methane;piperidin-1-yl(quinoxalin-6-yl)methanone;bis(quinoxaline-6-carboxylic acid) is sourced from PubChem (CID 158173145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).