9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride

C50H58Cl3N5O6S — CID 173202299

About 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride

9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride (PubChem CID 173202299) has the molecular formula C50H58Cl3N5O6S and a molecular weight of 963.47 g/mol. Its IUPAC name is 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride.

Molecular Properties

• Compound Name: 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride
• PubChem CID: 173202299
• Molecular Formula: C50H58Cl3N5O6S
• Molecular Weight: 963.47 g/mol
• Exact Mass: 961.32
• IUPAC Name: 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride
• SMILES: COc1ccc(N2Cc3c(cc4c(Cl)ccn(C)c3-4)C2=O)cc1OCCN1CCC(C)CC1.COc1ccc(N2Cc3c(cc4cccsc3-4)C2=O)cc1OCCN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C26H30ClN3O3.C24H26N2O3S.2ClH/c1-17-6-10-29(11-7-17)12-13-33-24-14-18(4-5-23(24)32-3)30-16-21-19(26(30)31)15-20-22(27)8-9-28(2)25(20)21;1-28-21-8-7-18(15-22(21)29-12-11-25-9-3-2-4-10-25)26-16-20-19(24(26)27)14-17-6-5-13-30-23(17)20;;/h4-5,8-9,14-15,17H,6-7,10-13,16H2,1-3H3;5-8,13-15H,2-4,9-12,16H2,1H3;2*1H
• InChIKey: UKVYXZWJOUYMPC-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 88.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.47
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride?

The IUPAC name of 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride (CID 173202299) is 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride.

What is the SMILES notation for 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride?

The canonical SMILES for 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride is COc1ccc(N2Cc3c(cc4c(Cl)ccn(C)c3-4)C2=O)cc1OCCN1CCC(C)CC1.COc1ccc(N2Cc3c(cc4cccsc3-4)C2=O)cc1OCCN1CCCCC1.Cl.Cl.

What is the InChIKey of 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride?

The InChIKey is UKVYXZWJOUYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3.C24H26N2O3S.2ClH/c1-17-6-10-29(11-7-17)12-13-33-24-14-18(4-5-23(24)32-3)30-16-21-19(26(30)31)15-20-22(27)8-9-28(2)25(20)21;1-28-21-8-7-18(15-22(21)29-12-11-25-9-3-2-4-10-25)26-16-20-19(24(26)27)14-17-6-5-13-30-23(17)20;;/h4-5,8-9,14-15,17H,6-7,10-13,16H2,1-3H3;5-8,13-15H,2-4,9-12,16H2,1H3;2*1H.

What are the key properties of 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride?

9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride has a molecular weight of 963.47 g/mol, XLogP of 10.79, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-4-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-12-methyl-4,12-diazatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;4-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-12-thia-4-azatricyclo[6.4.0.02,6]dodeca-1,6,8,10-tetraen-5-one;dihydrochloride is sourced from PubChem (CID 173202299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).