5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C52H55IN14O4 — CID 158971276

About 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 158971276) has the molecular formula C52H55IN14O4 and a molecular weight of 1067.01 g/mol. Its IUPAC name is 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 158971276
• Molecular Formula: C52H55IN14O4
• Molecular Weight: 1067.01 g/mol
• Exact Mass: 1066.36
• IUPAC Name: 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: C[C@H]1COc2ccc(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)C1.C[C@H]1COc2ccc(I)cc2C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)C1.c1ncc(C2CC2)[nH]1
• InChI: InChI=1S/C26H27N7O2.C20H20IN5O2.C6H8N2/c1-16-10-17(2)33-15-28-31-25(33)21-4-3-5-24(29-21)30-26(34)20-11-19(8-9-23(20)35-13-16)32-12-22(27-14-32)18-6-7-18;1-12-8-13(2)26-11-22-25-19(26)16-4-3-5-18(23-16)24-20(27)15-9-14(21)6-7-17(15)28-10-12;1-2-5(1)6-3-7-4-8-6/h3-5,8-9,11-12,14-18H,6-7,10,13H2,1-2H3,(H,29,30,34);3-7,9,11-13H,8,10H2,1-2H3,(H,23,24,27);3-5H,1-2H2,(H,7,8)/t16-,17+;12-,13+;/m11./s1
• InChIKey: JNVUONFNBHPVEP-KDTXKRKOSA-N
• XLogP: 10.10
• TPSA: 210.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.01
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 158971276) is 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@H]1COc2ccc(-n3cnc(C4CC4)c3)cc2C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)C1.C[C@H]1COc2ccc(I)cc2C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)C1.c1ncc(C2CC2)[nH]1.

What is the InChIKey of 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is JNVUONFNBHPVEP-KDTXKRKOSA-N. The full InChI is InChI=1S/C26H27N7O2.C20H20IN5O2.C6H8N2/c1-16-10-17(2)33-15-28-31-25(33)21-4-3-5-24(29-21)30-26(34)20-11-19(8-9-23(20)35-13-16)32-12-22(27-14-32)18-6-7-18;1-12-8-13(2)26-11-22-25-19(26)16-4-3-5-18(23-16)24-20(27)15-9-14(21)6-7-17(15)28-10-12;1-2-5(1)6-3-7-4-8-6/h3-5,8-9,11-12,14-18H,6-7,10,13H2,1-2H3,(H,29,30,34);3-7,9,11-13H,8,10H2,1-2H3,(H,23,24,27);3-5H,1-2H2,(H,7,8)/t16-,17+;12-,13+;/m11./s1.

What are the key properties of 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 1067.01 g/mol, XLogP of 10.10, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-1H-imidazole;(7S,9R)-15-(4-cyclopropylimidazol-1-yl)-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(7S,9R)-15-iodo-7,9-dimethyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 158971276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).