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

C27H28Cl2N4O2 — CID 22177776

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

10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177776) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
• PubChem CID: 22177776
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
• SMILES: COc1ccc(-c2c(C)nn3c(N(Cc4ccc(C)cc4)C4CC4)c4c(nc23)COC4)c(Cl)c1.Cl
• InChI: InChI=1S/C27H27ClN4O2.ClH/c1-16-4-6-18(7-5-16)13-31(19-8-9-19)27-22-14-34-15-24(22)29-26-25(17(2)30-32(26)27)21-11-10-20(33-3)12-23(21)28;/h4-7,10-12,19H,8-9,13-15H2,1-3H3;1H
• InChIKey: YWWUDMONUBOGNB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 51.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177776) is 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

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

The canonical SMILES for 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is COc1ccc(-c2c(C)nn3c(N(Cc4ccc(C)cc4)C4CC4)c4c(nc23)COC4)c(Cl)c1.Cl.

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

The InChIKey is YWWUDMONUBOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2.ClH/c1-16-4-6-18(7-5-16)13-31(19-8-9-19)27-22-14-34-15-24(22)29-26-25(17(2)30-32(26)27)21-11-10-20(33-3)12-23(21)28;/h4-7,10-12,19H,8-9,13-15H2,1-3H3;1H.

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

10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 511.45 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-chloro-4-methoxyphenyl)-N-cyclopropyl-11-methyl-N-[(4-methylphenyl)methyl]-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).