4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride

C29H30ClN5O2 — CID 22177705

About 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride

4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride (PubChem CID 22177705) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride
• PubChem CID: 22177705
• Molecular Formula: C29H30ClN5O2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.21
• IUPAC Name: 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride
• SMILES: COc1ccc(-c2c(C)nn3c(N(Cc4ccc(C#N)cc4)CC4CC4)c4c(nc23)COC4)c(C)c1.Cl
• InChI: InChI=1S/C29H29N5O2.ClH/c1-18-12-23(35-3)10-11-24(18)27-19(2)32-34-28(27)31-26-17-36-16-25(26)29(34)33(15-22-8-9-22)14-21-6-4-20(13-30)5-7-21;/h4-7,10-12,22H,8-9,14-17H2,1-3H3;1H
• InChIKey: VOOGSHCMTNCLOC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride?

The IUPAC name of 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride (CID 22177705) is 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride.

What is the SMILES notation for 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride?

The canonical SMILES for 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride is COc1ccc(-c2c(C)nn3c(N(Cc4ccc(C#N)cc4)CC4CC4)c4c(nc23)COC4)c(C)c1.Cl.

What is the InChIKey of 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride?

The InChIKey is VOOGSHCMTNCLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2.ClH/c1-18-12-23(35-3)10-11-24(18)27-19(2)32-34-28(27)31-26-17-36-16-25(26)29(34)33(15-22-8-9-22)14-21-6-4-20(13-30)5-7-21;/h4-7,10-12,22H,8-9,14-17H2,1-3H3;1H.

What are the key properties of 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride?

4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride has a molecular weight of 516.05 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[cyclopropylmethyl-[10-(4-methoxy-2-methylphenyl)-11-methyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 22177705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).