10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid

C24H25N3O3 — CID 67346123

IUPAC10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
SMILESCC12CCN(C(=O)c3ccc4nc[nH]c4c3)C(Cc3cc(C(=O)O)ccc31)C2(C)C
InChIInChI=1S/C24H25N3O3/c1-23(2)20-12-16-10-15(22(29)30)4-6-17(16)24(23,3)8-9-27(20)21(28)14-5-7-18-19(11-14)26-13-25-18/h4-7,10-11,13,20H,8-9,12H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyLMIHWIIYAFNXQR-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.02
Rot. Bonds2

About 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid

10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 67346123) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
PubChem CID67346123
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid
SMILESCC12CCN(C(=O)c3ccc4nc[nH]c4c3)C(Cc3cc(C(=O)O)ccc31)C2(C)C
InChIInChI=1S/C24H25N3O3/c1-23(2)20-12-16-10-15(22(29)30)4-6-17(16)24(23,3)8-9-27(20)21(28)14-5-7-18-19(11-14)26-13-25-18/h4-7,10-11,13,20H,8-9,12H2,1-3H3,(H,25,26)(H,29,30)
InChIKeyLMIHWIIYAFNXQR-UHFFFAOYSA-N
XLogP4.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Related Compounds

3H-benzimidazol-5-yl-(5-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 67344296
(1S)-10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
CID 126493806
3H-benzimidazol-5-yl-(1,6,7,17,17-pentamethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl)methanone
CID 77270676
3H-benzimidazol-5-yl-[(1S,13R)-1,6,17,17-tetramethyl-5,8,14-triazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-14-yl]methanone
CID 67344629
3H-benzimidazol-5-yl-[(1S,9R)-6-fluoro-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343757
1-[4-[(1S,12R)-13-(3H-benzimidazole-5-carbonyl)-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-6-yl]piperidin-1-yl]ethanone
CID 67346236
(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375239
3H-benzimidazol-5-yl-[(2R,3S,4R)-2,3,4-trimethyl-4-(6-methyl-1H-benzimidazol-5-yl)piperidin-1-yl]methanone
CID 126494110
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
3H-benzimidazol-5-yl-(2-methylpiperidin-1-yl)methanone
CID 18847477
10-(3H-benzimidazole-5-carbonyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylic acid
CID 67345123

Frequently Asked Questions

What is the IUPAC name of 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid (CID 67346123) is 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is CC12CCN(C(=O)c3ccc4nc[nH]c4c3)C(Cc3cc(C(=O)O)ccc31)C2(C)C.
What is the InChIKey of 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is LMIHWIIYAFNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-23(2)20-12-16-10-15(22(29)30)4-6-17(16)24(23,3)8-9-27(20)21(28)14-5-7-18-19(11-14)26-13-25-18/h4-7,10-11,13,20H,8-9,12H2,1-3H3,(H,25,26)(H,29,30).
What are the key properties of 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid?
10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3H-benzimidazole-5-carbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 67346123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).