(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

C24H24N4O — CID 126493806

IUPAC(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
SMILESCC1(C)C2Cc3cc(C#N)ccc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H24N4O/c1-23(2)21-12-17-10-15(13-25)4-6-18(17)24(23,3)8-9-28(21)22(29)16-5-7-19-20(11-16)27-14-26-19/h4-7,10-11,14,21H,8-9,12H2,1-3H3,(H,26,27)/t21?,24-/m0/s1
InChIKeyPTZXGWMPTDSWDR-FHZUCYEKSA-N
MW384.48 g/mol
LogP4.19
Rot. Bonds1

About (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

(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 (PubChem CID 126493806) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126493806
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(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
SMILESCC1(C)C2Cc3cc(C#N)ccc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H24N4O/c1-23(2)21-12-17-10-15(13-25)4-6-18(17)24(23,3)8-9-28(21)22(29)16-5-7-19-20(11-16)27-14-26-19/h4-7,10-11,14,21H,8-9,12H2,1-3H3,(H,26,27)/t21?,24-/m0/s1
InChIKeyPTZXGWMPTDSWDR-FHZUCYEKSA-N
XLogP4.19
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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
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
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
CID 91663492
(1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile
CID 126493904

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C2Cc3cc(C#N)ccc3[C@]1(C)CCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (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?
The InChIKey is PTZXGWMPTDSWDR-FHZUCYEKSA-N. The full InChI is InChI=1S/C24H24N4O/c1-23(2)21-12-17-10-15(13-25)4-6-18(17)24(23,3)8-9-28(21)22(29)16-5-7-19-20(11-16)27-14-26-19/h4-7,10-11,14,21H,8-9,12H2,1-3H3,(H,26,27)/t21?,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.48 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126493806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).