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

C25H27N3O3 — CID 66985118

IUPACethyl (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
SMILESCCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4nc[nH]c4c3)[C@H](C2)[C@H]1C
InChIInChI=1S/C25H27N3O3/c1-4-31-24(30)18-6-5-16-13-22-15(2)25(3,19(16)11-18)9-10-28(22)23(29)17-7-8-20-21(12-17)27-14-26-20/h5-8,11-12,14-15,22H,4,9-10,13H2,1-3H3,(H,26,27)/t15-,22-,25-/m1/s1
InChIKeyAWBZBXWRJDKOJX-IWIQFXGASA-N
MW417.51 g/mol
LogP4.10
Rot. Bonds3

About 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

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 (PubChem CID 66985118) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID66985118
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl (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
SMILESCCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4nc[nH]c4c3)[C@H](C2)[C@H]1C
InChIInChI=1S/C25H27N3O3/c1-4-31-24(30)18-6-5-16-13-22-15(2)25(3,19(16)11-18)9-10-28(22)23(29)17-7-8-20-21(12-17)27-14-26-20/h5-8,11-12,14-15,22H,4,9-10,13H2,1-3H3,(H,26,27)/t15-,22-,25-/m1/s1
InChIKeyAWBZBXWRJDKOJX-IWIQFXGASA-N
XLogP4.10
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
(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
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
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
methyl (1R,9R,13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 58124047
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc2c(c1)[C@]1(C)CCN(C(=O)c3ccc4nc[nH]c4c3)[C@H](C2)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is AWBZBXWRJDKOJX-IWIQFXGASA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-31-24(30)18-6-5-16-13-22-15(2)25(3,19(16)11-18)9-10-28(22)23(29)17-7-8-20-21(12-17)27-14-26-20/h5-8,11-12,14-15,22H,4,9-10,13H2,1-3H3,(H,26,27)/t15-,22-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 417.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66985118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).