10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C21H25ClN4O3 — CID 70842633

About 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 70842633) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

• Compound Name: 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
• PubChem CID: 70842633
• Molecular Formula: C21H25ClN4O3
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.16
• IUPAC Name: 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
• SMILES: CCN(CCOC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)COC2
• InChI: InChI=1S/C21H25ClN4O3/c1-5-25(8-9-27-3)21-16-11-29-12-18(16)23-20-19(13(2)24-26(20)21)15-7-6-14(28-4)10-17(15)22/h6-7,10H,5,8-9,11-12H2,1-4H3
• InChIKey: QYNHFEMYCNETRC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 61.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 70842633) is 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

What is the SMILES notation for 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The canonical SMILES for 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCN(CCOC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)COC2.

What is the InChIKey of 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

The InChIKey is QYNHFEMYCNETRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-5-25(8-9-27-3)21-16-11-29-12-18(16)23-20-19(13(2)24-26(20)21)15-7-6-14(28-4)10-17(15)22/h6-7,10H,5,8-9,11-12H2,1-4H3.

What are the key properties of 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?

10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 416.91 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-chloro-4-methoxyphenyl)-N-ethyl-N-(2-methoxyethyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 70842633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).