5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C21H21ClN2O4 — CID 20916435

About 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 20916435) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
• PubChem CID: 20916435
• Molecular Formula: C21H21ClN2O4
• Molecular Weight: 400.86 g/mol
• Exact Mass: 400.12
• IUPAC Name: 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
• SMILES: COc1ccc(OC)c(CCNC(=O)c2cc3c(Cl)ccc4c3n2CCO4)c1
• InChI: InChI=1S/C21H21ClN2O4/c1-26-14-3-5-18(27-2)13(11-14)7-8-23-21(25)17-12-15-16(22)4-6-19-20(15)24(17)9-10-28-19/h3-6,11-12H,7-10H2,1-2H3,(H,23,25)
• InChIKey: AMYNTSVEGODSQD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.86
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 20916435) is 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is COc1ccc(OC)c(CCNC(=O)c2cc3c(Cl)ccc4c3n2CCO4)c1.

What is the InChIKey of 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The InChIKey is AMYNTSVEGODSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-26-14-3-5-18(27-2)13(11-14)7-8-23-21(25)17-12-15-16(22)4-6-19-20(15)24(17)9-10-28-19/h3-6,11-12H,7-10H2,1-2H3,(H,23,25).

What are the key properties of 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 20916435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).