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

C25H25N5O2 — CID 67344805

IUPAC3H-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
SMILESCc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)c4ccc5nc[nH]c5c4)[C@H](C3)[C@H]2C)o1
InChIInChI=1S/C25H25N5O2/c1-14-22-12-16-4-5-17(23-29-28-15(2)32-23)10-19(16)25(14,3)8-9-30(22)24(31)18-6-7-20-21(11-18)27-13-26-20/h4-7,10-11,13-14,22H,8-9,12H2,1-3H3,(H,26,27)/t14-,22-,25-/m1/s1
InChIKeyWVHPKWXVYOEBTR-UQSXEEQZSA-N
MW427.51 g/mol
LogP4.29
Rot. Bonds2

About 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

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 (PubChem CID 67344805) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3H-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
PubChem CID67344805
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3H-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
SMILESCc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)c4ccc5nc[nH]c5c4)[C@H](C3)[C@H]2C)o1
InChIInChI=1S/C25H25N5O2/c1-14-22-12-16-4-5-17(23-29-28-15(2)32-23)10-19(16)25(14,3)8-9-30(22)24(31)18-6-7-20-21(11-18)27-13-26-20/h4-7,10-11,13-14,22H,8-9,12H2,1-3H3,(H,26,27)/t14-,22-,25-/m1/s1
InChIKeyWVHPKWXVYOEBTR-UQSXEEQZSA-N
XLogP4.29
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
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
[(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]-piperidin-1-ylmethanone
CID 58123568
3H-benzimidazol-5-yl-[(2R,3S,4R)-2,3,4-trimethyl-4-(6-methyl-1H-benzimidazol-5-yl)piperidin-1-yl]methanone
CID 126494110
(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
[(1R,9R,13S)-1,13-dimethyl-4-pyridin-4-yl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3H-indol-5-yl)methanone
CID 58375219
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(-c2ccc3c(c2)[C@]2(C)CCN(C(=O)c4ccc5nc[nH]c5c4)[C@H](C3)[C@H]2C)o1.
What is the InChIKey of 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?
The InChIKey is WVHPKWXVYOEBTR-UQSXEEQZSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-14-22-12-16-4-5-17(23-29-28-15(2)32-23)10-19(16)25(14,3)8-9-30(22)24(31)18-6-7-20-21(11-18)27-13-26-20/h4-7,10-11,13-14,22H,8-9,12H2,1-3H3,(H,26,27)/t14-,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.51 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67344805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).