10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride

C26H31BrClN3O4 — CID 69366723

About 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride

10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride (PubChem CID 69366723) has the molecular formula C26H31BrClN3O4 and a molecular weight of 564.91 g/mol. Its IUPAC name is 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride.

Molecular Properties

• Compound Name: 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride
• PubChem CID: 69366723
• Molecular Formula: C26H31BrClN3O4
• Molecular Weight: 564.91 g/mol
• Exact Mass: 563.12
• IUPAC Name: 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride
• SMILES: COc1ccc(N2Cc3c(cc4c(OC)c(Br)cn(C)c3-4)C2=O)cc1OCCN1CCCCC1.Cl
• InChI: InChI=1S/C26H30BrN3O4.ClH/c1-28-16-21(27)25(33-3)19-14-18-20(24(19)28)15-30(26(18)31)17-7-8-22(32-2)23(13-17)34-12-11-29-9-5-4-6-10-29;/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3;1H
• InChIKey: BTHGBHHBXJEKRI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 56.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride?

The IUPAC name of 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride (CID 69366723) is 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride.

What is the SMILES notation for 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride?

The canonical SMILES for 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride is COc1ccc(N2Cc3c(cc4c(OC)c(Br)cn(C)c3-4)C2=O)cc1OCCN1CCCCC1.Cl.

What is the InChIKey of 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride?

The InChIKey is BTHGBHHBXJEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O4.ClH/c1-28-16-21(27)25(33-3)19-14-18-20(24(19)28)15-30(26(18)31)17-7-8-22(32-2)23(13-17)34-12-11-29-9-5-4-6-10-29;/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3;1H.

What are the key properties of 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride?

10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride has a molecular weight of 564.91 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-9-methoxy-4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;hydrochloride is sourced from PubChem (CID 69366723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).