1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate

C78H69N15O12 — CID 157233519

IUPAC1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc(N)c1N.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(C(=O)Nc4cccc(C(=O)OC)c4N)CCC3)cn2)c1.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(C(=O)O)CCC3)cn2)c1.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(c4nc5c(C(=O)OC)cccc5[nH]4)CCC3)cn2)c1
InChIInChI=1S/C26H23N5O4.C26H21N5O3.C18H15N3O3.C8H10N2O2/c1-28-18-7-3-6-16(14-18)23(32)31-21-11-10-17(15-29-21)26(12-5-13-26)25(34)30-20-9-4-8-19(22(20)27)24(33)35-2;1-27-18-7-3-6-16(14-18)23(32)30-21-11-10-17(15-28-21)26(12-5-13-26)25-29-20-9-4-8-19(22(20)31-25)24(33)34-2;1-19-14-5-2-4-12(10-14)16(22)21-15-7-6-13(11-20-15)18(17(23)24)8-3-9-18;1-12-8(11)5-3-2-4-6(9)7(5)10/h3-4,6-11,14-15H,5,12-13,27H2,2H3,(H,30,34)(H,29,31,32);3-4,6-11,14-15H,5,12-13H2,2H3,(H,29,31)(H,28,30,32);2,4-7,10-11H,3,8-9H2,(H,23,24)(H,20,21,22);2-4H,9-10H2,1H3
InChIKeyAUJJMDHPHLCPSQ-UHFFFAOYSA-N
MW1408.50 g/mol
LogP13.36
Rot. Bonds16

About 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate

1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate (PubChem CID 157233519) has the molecular formula C78H69N15O12 and a molecular weight of 1408.50 g/mol. Its IUPAC name is 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
PubChem CID157233519
Molecular FormulaC78H69N15O12
Molecular Weight1408.50 g/mol
Exact Mass1407.53
IUPAC Name1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc(N)c1N.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(C(=O)Nc4cccc(C(=O)OC)c4N)CCC3)cn2)c1.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(C(=O)O)CCC3)cn2)c1.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(c4nc5c(C(=O)OC)cccc5[nH]4)CCC3)cn2)c1
InChIInChI=1S/C26H23N5O4.C26H21N5O3.C18H15N3O3.C8H10N2O2/c1-28-18-7-3-6-16(14-18)23(32)31-21-11-10-17(15-29-21)26(12-5-13-26)25(34)30-20-9-4-8-19(22(20)27)24(33)35-2;1-27-18-7-3-6-16(14-18)23(32)30-21-11-10-17(15-28-21)26(12-5-13-26)25-29-20-9-4-8-19(22(20)31-25)24(33)34-2;1-19-14-5-2-4-12(10-14)16(22)21-15-7-6-13(11-20-15)18(17(23)24)8-3-9-18;1-12-8(11)5-3-2-4-6(9)7(5)10/h3-4,6-11,14-15H,5,12-13,27H2,2H3,(H,30,34)(H,29,31,32);3-4,6-11,14-15H,5,12-13H2,2H3,(H,29,31)(H,28,30,32);2,4-7,10-11H,3,8-9H2,(H,23,24)(H,20,21,22);2-4H,9-10H2,1H3
InChIKeyAUJJMDHPHLCPSQ-UHFFFAOYSA-N
XLogP13.36
TPSA391.09 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.50
LogP ≤ 513.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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2-[2-(dibutylamino)-4-pyridinyl]-N-[3-(piperidin-4-yloxymethyl)phenyl]-1H-benzimidazole-4-carboxamide
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methyl 2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxylate
CID 66940291
2-(3-isoquinolin-3-yl-ureido)-1H-benzoimidazole-4-carboxylic acid methyl ester
CID 66940371
2-[1-amino-3-(1H-benzimidazol-2-ylamino)-1,3-dioxo-2-phenylpropan-2-yl]-2-isoquinolin-3-yl-1,3-dihydrobenzimidazole-4-carboxylic acid
CID 66940931
N-(1H-imidazol-2-yl)-8-naphthalen-1-ylquinoxaline-5-carboxamide;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine;8-naphthalen-1-ylquinoxaline-5-carboxylic acid
CID 68608168
Methyl 2-{[methyl(5,6,7,8-tetrahydro-8-quinolinyl)amino]methyl}-1H-benzimidazole-4-carboxylate
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methyl 2-[[[3-[3-(dimethylamino)propyl]-2-pyridinyl]methyl-methylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 73673498
methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate
CID 126586045
methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
CID 137463673
methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
CID 137463675

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate (CID 157233519) is 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc(N)c1N.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(C(=O)Nc4cccc(C(=O)OC)c4N)CCC3)cn2)c1.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(C(=O)O)CCC3)cn2)c1.[C-]#[N+]c1cccc(C(=O)Nc2ccc(C3(c4nc5c(C(=O)OC)cccc5[nH]4)CCC3)cn2)c1.
What is the InChIKey of 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is AUJJMDHPHLCPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4.C26H21N5O3.C18H15N3O3.C8H10N2O2/c1-28-18-7-3-6-16(14-18)23(32)31-21-11-10-17(15-29-21)26(12-5-13-26)25(34)30-20-9-4-8-19(22(20)27)24(33)35-2;1-27-18-7-3-6-16(14-18)23(32)30-21-11-10-17(15-28-21)26(12-5-13-26)25-29-20-9-4-8-19(22(20)31-25)24(33)34-2;1-19-14-5-2-4-12(10-14)16(22)21-15-7-6-13(11-20-15)18(17(23)24)8-3-9-18;1-12-8(11)5-3-2-4-6(9)7(5)10/h3-4,6-11,14-15H,5,12-13,27H2,2H3,(H,30,34)(H,29,31,32);3-4,6-11,14-15H,5,12-13H2,2H3,(H,29,31)(H,28,30,32);2,4-7,10-11H,3,8-9H2,(H,23,24)(H,20,21,22);2-4H,9-10H2,1H3.
What are the key properties of 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 1408.50 g/mol, XLogP of 13.36, 16 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;methyl 2-amino-3-[[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutanecarbonyl]amino]benzoate;methyl 2,3-diaminobenzoate;methyl 2-[1-[6-[(3-isocyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 157233519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).