1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone

C24H27ClN8O2 — CID 20703435

About 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone

1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone (PubChem CID 20703435) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone
• PubChem CID: 20703435
• Molecular Formula: C24H27ClN8O2
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone
• SMILES: CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCN(C(C)=O)CC4)c3cnc21
• InChI: InChI=1S/C24H27ClN8O2/c1-4-33-23-18(14-28-33)21-17(13-27-23)24(32-9-7-31(8-10-32)15(2)34)30-29-22(21)26-12-16-5-6-20(35-3)19(25)11-16/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,26,29)
• InChIKey: BUBQDMWBWWUNKS-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone (CID 20703435) is 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCN(C(C)=O)CC4)c3cnc21.

What is the InChIKey of 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone?

The InChIKey is BUBQDMWBWWUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-4-33-23-18(14-28-33)21-17(13-27-23)24(32-9-7-31(8-10-32)15(2)34)30-29-22(21)26-12-16-5-6-20(35-3)19(25)11-16/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,26,29).

What are the key properties of 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone?

1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone has a molecular weight of 494.99 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20703435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).