13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone

C49H50Cl2N10O2 — CID 91598592

About 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone

13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 91598592) has the molecular formula C49H50Cl2N10O2 and a molecular weight of 881.91 g/mol. Its IUPAC name is 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

• Compound Name: 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone
• PubChem CID: 91598592
• Molecular Formula: C49H50Cl2N10O2
• Molecular Weight: 881.91 g/mol
• Exact Mass: 880.35
• IUPAC Name: 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone
• SMILES: CN1CCN(C2c3ccc(Cl)cc3C(C(=O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C3(c4cncn4C)CO3)=Cc3cccnc32)CC1
• InChI: InChI=1S/C25H26ClN5O.C24H24ClN5O/c1-29-8-10-31(11-9-29)24-19-6-5-18(26)13-20(19)21(12-17-4-3-7-28-23(17)24)25(15-32-25)22-14-27-16-30(22)2;1-28-8-10-30(11-9-28)23-18-6-5-17(25)13-19(18)20(12-16-4-3-7-27-22(16)23)24(31)21-14-26-15-29(21)2/h3-7,12-14,16,24H,8-11,15H2,1-2H3;3-7,12-15,23H,8-11H2,1-2H3
• InChIKey: PNKLNSUBUMFLDB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 103.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.91
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone?

The IUPAC name of 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone (CID 91598592) is 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone.

What is the SMILES notation for 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone?

The canonical SMILES for 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone is CN1CCN(C2c3ccc(Cl)cc3C(C(=O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C3(c4cncn4C)CO3)=Cc3cccnc32)CC1.

What is the InChIKey of 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone?

The InChIKey is PNKLNSUBUMFLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O.C24H24ClN5O/c1-29-8-10-31(11-9-29)24-19-6-5-18(26)13-20(19)21(12-17-4-3-7-28-23(17)24)25(15-32-25)22-14-27-16-30(22)2;1-28-8-10-30(11-9-28)23-18-6-5-17(25)13-19(18)20(12-16-4-3-7-27-22(16)23)24(31)21-14-26-15-29(21)2/h3-7,12-14,16,24H,8-11,15H2,1-2H3;3-7,12-15,23H,8-11H2,1-2H3.

What are the key properties of 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone?

13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 881.91 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-10-[2-(3-methylimidazol-4-yl)oxiran-2-yl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 91598592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).