N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine

C46H55N7O4 — CID 157218030

About N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine

N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine (PubChem CID 157218030) has the molecular formula C46H55N7O4 and a molecular weight of 769.99 g/mol. Its IUPAC name is N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine.

Molecular Properties

• Compound Name: N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine
• PubChem CID: 157218030
• Molecular Formula: C46H55N7O4
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.43
• IUPAC Name: N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine
• SMILES: COc1cc2cnnc(N3CCC(Cc4ccc(C)cc4)CC3)c2cc1OC.COc1cc2cnnc(N3CCC(N(C)Cc4ccccc4)CC3)c2cc1OC
• InChI: InChI=1S/C23H28N4O2.C23H27N3O2/c1-26(16-17-7-5-4-6-8-17)19-9-11-27(12-10-19)23-20-14-22(29-3)21(28-2)13-18(20)15-24-25-23;1-16-4-6-17(7-5-16)12-18-8-10-26(11-9-18)23-20-14-22(28-3)21(27-2)13-19(20)15-24-25-23/h4-8,13-15,19H,9-12,16H2,1-3H3;4-7,13-15,18H,8-12H2,1-3H3
• InChIKey: ASQNMHMCFHJUFW-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 98.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine?

The IUPAC name of N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine (CID 157218030) is N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine.

What is the SMILES notation for N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine?

The canonical SMILES for N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine is COc1cc2cnnc(N3CCC(Cc4ccc(C)cc4)CC3)c2cc1OC.COc1cc2cnnc(N3CCC(N(C)Cc4ccccc4)CC3)c2cc1OC.

What is the InChIKey of N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine?

The InChIKey is ASQNMHMCFHJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C23H27N3O2/c1-26(16-17-7-5-4-6-8-17)19-9-11-27(12-10-19)23-20-14-22(29-3)21(28-2)13-18(20)15-24-25-23;1-16-4-6-17(7-5-16)12-18-8-10-26(11-9-18)23-20-14-22(28-3)21(27-2)13-19(20)15-24-25-23/h4-8,13-15,19H,9-12,16H2,1-3H3;4-7,13-15,18H,8-12H2,1-3H3.

What are the key properties of N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine?

N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine has a molecular weight of 769.99 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(6,7-dimethoxyphthalazin-1-yl)-N-methylpiperidin-4-amine;6,7-dimethoxy-1-[4-[(4-methylphenyl)methyl]piperidin-1-yl]phthalazine is sourced from PubChem (CID 157218030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).