13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C25H28ClN5O3S — CID 85154870

About 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 85154870) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

• Compound Name: 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• PubChem CID: 85154870
• Molecular Formula: C25H28ClN5O3S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.16
• IUPAC Name: 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• SMILES: COC(C1=Cc2cccnc2C(N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C25H28ClN5O3S/c1-29-16-27-15-22(29)25(34-2)21-13-17-5-4-8-28-23(17)24(19-7-6-18(26)14-20(19)21)30-9-11-31(12-10-30)35(3,32)33/h4-8,13-16,24-25H,9-12H2,1-3H3
• InChIKey: BDHJWWDTWVQUMS-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 85154870) is 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

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

The canonical SMILES for 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is COC(C1=Cc2cccnc2C(N2CCN(S(C)(=O)=O)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The InChIKey is BDHJWWDTWVQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-29-16-27-15-22(29)25(34-2)21-13-17-5-4-8-28-23(17)24(19-7-6-18(26)14-20(19)21)30-9-11-31(12-10-30)35(3,32)33/h4-8,13-16,24-25H,9-12H2,1-3H3.

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

13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 514.05 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-10-[methoxy-(3-methylimidazol-4-yl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 85154870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).