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

C43H46Cl2N4O2 — CID 169423693

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

13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate (PubChem CID 169423693) has the molecular formula C43H46Cl2N4O2 and a molecular weight of 721.77 g/mol. Its IUPAC name is 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate.

Molecular Properties

• Compound Name: 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
• PubChem CID: 169423693
• Molecular Formula: C43H46Cl2N4O2
• Molecular Weight: 721.77 g/mol
• Exact Mass: 720.30
• IUPAC Name: 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate
• SMILES: CC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.COC(=O)C1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C22H23ClN2O2.C21H23ClN2/c1-25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(22(26)27-2)12-15-4-3-9-24-21(15)20;1-14-12-16-4-3-9-23-21(16)20(15-7-10-24(2)11-8-15)18-6-5-17(22)13-19(14)18/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3;3-6,9,12-13,15,20H,7-8,10-11H2,1-2H3
• InChIKey: AELHUTCCJBVYOB-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.77
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate (CID 169423693) is 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate.

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

The canonical SMILES for 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate is CC1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.COC(=O)C1=Cc2cccnc2C(C2CCN(C)CC2)c2ccc(Cl)cc21.

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

The InChIKey is AELHUTCCJBVYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2.C21H23ClN2/c1-25-10-7-14(8-11-25)20-17-6-5-16(23)13-18(17)19(22(26)27-2)12-15-4-3-9-24-21(15)20;1-14-12-16-4-3-9-23-21(16)20(15-7-10-24(2)11-8-15)18-6-5-17(22)13-19(14)18/h3-6,9,12-14,20H,7-8,10-11H2,1-2H3;3-6,9,12-13,15,20H,7-8,10-11H2,1-2H3.

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

13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate has a molecular weight of 721.77 g/mol, XLogP of 9.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-10-methyl-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methyl 13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-10-carboxylate is sourced from PubChem (CID 169423693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).