(1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene

C42H54N6O — CID 161476389

About (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene

(1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene (PubChem CID 161476389) has the molecular formula C42H54N6O and a molecular weight of 658.94 g/mol. Its IUPAC name is (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
• PubChem CID: 161476389
• Molecular Formula: C42H54N6O
• Molecular Weight: 658.94 g/mol
• Exact Mass: 658.44
• IUPAC Name: (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
• SMILES: COc1cc2c(cc1-n1ccnc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C.Cc1cc2c(cc1-n1ccnc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C
• InChI: InChI=1S/C21H27N3O.C21H27N3/c1-23-9-7-21-6-4-3-5-16(21)18(23)11-15-12-19(24-10-8-22-14-24)20(25-2)13-17(15)21;1-15-11-18-16(12-19(15)24-10-8-22-14-24)13-20-17-5-3-4-6-21(17,18)7-9-23(20)2/h8,10,12-14,16,18H,3-7,9,11H2,1-2H3;8,10-12,14,17,20H,3-7,9,13H2,1-2H3/t16-,18+,21+;17-,20+,21+/m11/s1
• InChIKey: WDTQBPGQQOGRCN-UQOPBVRMSA-N
• XLogP: 7.44
• TPSA: 51.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.94
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?

The IUPAC name of (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene (CID 161476389) is (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene.

What is the SMILES notation for (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?

The canonical SMILES for (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene is COc1cc2c(cc1-n1ccnc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C.Cc1cc2c(cc1-n1ccnc1)C[C@H]1[C@H]3CCCC[C@@]23CCN1C.

What is the InChIKey of (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?

The InChIKey is WDTQBPGQQOGRCN-UQOPBVRMSA-N. The full InChI is InChI=1S/C21H27N3O.C21H27N3/c1-23-9-7-21-6-4-3-5-16(21)18(23)11-15-12-19(24-10-8-22-14-24)20(25-2)13-17(15)21;1-15-11-18-16(12-19(15)24-10-8-22-14-24)13-20-17-5-3-4-6-21(17,18)7-9-23(20)2/h8,10,12-14,16,18H,3-7,9,11H2,1-2H3;8,10-12,14,17,20H,3-7,9,13H2,1-2H3/t16-,18+,21+;17-,20+,21+/m11/s1.

What are the key properties of (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene?

(1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene has a molecular weight of 658.94 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,10S)-5-imidazol-1-yl-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,9S,10S)-5-imidazol-1-yl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene is sourced from PubChem (CID 161476389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).