(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile

C23H22N4O — CID 143805302

IUPAC(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
SMILESC[C@@H]1C2Cc3ccc(C#N)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H22N4O/c1-14-21-11-16-4-3-15(12-24)9-18(16)23(14,2)7-8-27(21)22(28)17-5-6-19-20(10-17)26-13-25-19/h3-6,9-10,13-14,21H,7-8,11H2,1-2H3,(H,25,26)/t14-,21?,23-/m1/s1
InChIKeyKXQYYHGVVWPMPT-YSKCATNHSA-N
MW370.46 g/mol
LogP3.80
Rot. Bonds1

About (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile

(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile (PubChem CID 143805302) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
PubChem CID143805302
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
SMILESC[C@@H]1C2Cc3ccc(C#N)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H22N4O/c1-14-21-11-16-4-3-15(12-24)9-18(16)23(14,2)7-8-27(21)22(28)17-5-6-19-20(10-17)26-13-25-19/h3-6,9-10,13-14,21H,7-8,11H2,1-2H3,(H,25,26)/t14-,21?,23-/m1/s1
InChIKeyKXQYYHGVVWPMPT-YSKCATNHSA-N
XLogP3.80
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile 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

ethyl (9S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 126482332
ethyl (1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 66985118
3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67344805
3H-benzimidazol-5-yl-[(1R,9R,13S)-1,13-dimethyl-4-(1,2,4-oxadiazol-3-yl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374979
4-[(1R,9R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-1-methylpyridin-2-one
CID 67345457
6-[(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl]-2-methylpyridazin-3-one
CID 126494224
(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
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
(1R,9R,13S)-10-(3H-indole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carbonitrile
CID 58375241
(1,16-dimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl)-[3-(methylamino)-4-(methylideneamino)phenyl]methanone
CID 143805241

Frequently Asked Questions

What is the IUPAC name of (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile (CID 143805302) is (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile is C[C@@H]1C2Cc3ccc(C#N)cc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is KXQYYHGVVWPMPT-YSKCATNHSA-N. The full InChI is InChI=1S/C23H22N4O/c1-14-21-11-16-4-3-15(12-24)9-18(16)23(14,2)7-8-27(21)22(28)17-5-6-19-20(10-17)26-13-25-19/h3-6,9-10,13-14,21H,7-8,11H2,1-2H3,(H,25,26)/t14-,21?,23-/m1/s1.
What are the key properties of (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile?
(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 143805302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).