7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C27H26ClN7O3 — CID 142413863

About 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 142413863) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

• Compound Name: 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
• PubChem CID: 142413863
• Molecular Formula: C27H26ClN7O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.18
• IUPAC Name: 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(CN5CCOCC5)cc4)nc3n3cnnc23)c1
• InChI: InChI=1S/C27H26ClN7O3/c1-36-20-12-21(24(28)23(13-20)37-2)22-11-18-14-29-27(32-25(18)35-16-30-33-26(22)35)31-19-5-3-17(4-6-19)15-34-7-9-38-10-8-34/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,29,31,32)
• InChIKey: PKCCJOWYVJUGKD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The IUPAC name of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 142413863) is 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

What is the SMILES notation for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The canonical SMILES for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(CN5CCOCC5)cc4)nc3n3cnnc23)c1.

What is the InChIKey of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The InChIKey is PKCCJOWYVJUGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O3/c1-36-20-12-21(24(28)23(13-20)37-2)22-11-18-14-29-27(32-25(18)35-16-30-33-26(22)35)31-19-5-3-17(4-6-19)15-34-7-9-38-10-8-34/h3-6,11-14,16H,7-10,15H2,1-2H3,(H,29,31,32).

What are the key properties of 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 532.00 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-3,5-dimethoxyphenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 142413863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).