5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine

C33H35N3O3 — CID 141126311

About 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine

5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine (PubChem CID 141126311) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine.

Molecular Properties

• Compound Name: 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
• PubChem CID: 141126311
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
• SMILES: COc1ccc(C2=NN(C3CCN(Cc4ccc5ccccc5c4)CC3)Cc3cc(OC)cc(OC)c32)cc1
• InChI: InChI=1S/C33H35N3O3/c1-37-29-12-10-25(11-13-29)33-32-27(19-30(38-2)20-31(32)39-3)22-36(34-33)28-14-16-35(17-15-28)21-23-8-9-24-6-4-5-7-26(24)18-23/h4-13,18-20,28H,14-17,21-22H2,1-3H3
• InChIKey: IKIJBJDZPMUKQO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 46.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?

The IUPAC name of 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine (CID 141126311) is 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine.

What is the SMILES notation for 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?

The canonical SMILES for 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine is COc1ccc(C2=NN(C3CCN(Cc4ccc5ccccc5c4)CC3)Cc3cc(OC)cc(OC)c32)cc1.

What is the InChIKey of 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?

The InChIKey is IKIJBJDZPMUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-37-29-12-10-25(11-13-29)33-32-27(19-30(38-2)20-31(32)39-3)22-36(34-33)28-14-16-35(17-15-28)21-23-8-9-24-6-4-5-7-26(24)18-23/h4-13,18-20,28H,14-17,21-22H2,1-3H3.

What are the key properties of 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?

5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine has a molecular weight of 521.66 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine is sourced from PubChem (CID 141126311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).