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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane

C101H114Cl4N20O4 — CID 159345792

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane (PubChem CID 159345792) has the molecular formula C101H114Cl4N20O4 and a molecular weight of 1813.97 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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane.

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane
• PubChem CID: 159345792
• Molecular Formula: C101H114Cl4N20O4
• Molecular Weight: 1813.97 g/mol
• Exact Mass: 1810.81
• 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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane
• SMILES: C.C.CN1CCN(C2c3ccc(Cl)cc3C(C(=O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C3(c4cncn4C)CO3)=Cc3cccnc32)CC1
• InChI: InChI=1S/C25H26ClN5O.2C25H28ClN5O.C24H24ClN5O.2CH4/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;2*1-25(32,22-15-27-16-30(22)3)21-13-17-5-4-8-28-23(17)24(31-11-9-29(2)10-12-31)19-7-6-18(26)14-20(19)21;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;2*4-8,13-16,24,32H,9-12H2,1-3H3;3-7,12-15,23H,8-11H2,1-2H3;2*1H4
• InChIKey: LGRZPPIPZLCQAS-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 218.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.97
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane?

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane (CID 159345792) 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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane.

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane?

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane is C.C.CN1CCN(C2c3ccc(Cl)cc3C(C(=O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1.CN1CCN(C2c3ccc(Cl)cc3C(C(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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane?

The InChIKey is LGRZPPIPZLCQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O.2C25H28ClN5O.C24H24ClN5O.2CH4/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;2*1-25(32,22-15-27-16-30(22)3)21-13-17-5-4-8-28-23(17)24(31-11-9-29(2)10-12-31)19-7-6-18(26)14-20(19)21;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;2*4-8,13-16,24,32H,9-12H2,1-3H3;3-7,12-15,23H,8-11H2,1-2H3;2*1H4.

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane?

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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane has a molecular weight of 1813.97 g/mol, XLogP of 15.53, 12 rotatable bonds, 2 hydrogen bond donors, and 24 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;bis(1-[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]-1-(3-methylimidazol-4-yl)ethanol);[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;methane is sourced from PubChem (CID 159345792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).