N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride

C35H45Cl3FN5O3 — CID 68919183

About N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride

N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride (PubChem CID 68919183) has the molecular formula C35H45Cl3FN5O3 and a molecular weight of 709.13 g/mol. Its IUPAC name is N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride.

Molecular Properties

• Compound Name: N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride
• PubChem CID: 68919183
• Molecular Formula: C35H45Cl3FN5O3
• Molecular Weight: 709.13 g/mol
• Exact Mass: 707.26
• IUPAC Name: N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride
• SMILES: COc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCCCN5CCCC5)c(F)c4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C35H42FN5O3.3ClH/c1-42-28-9-7-26(8-10-28)34-30-12-11-29(43-2)23-31(30)35(39-38-34)37-27-14-19-41(20-15-27)24-25-6-13-33(32(36)22-25)44-21-5-18-40-16-3-4-17-40;;;/h6-13,22-23,27H,3-5,14-21,24H2,1-2H3,(H,37,39);3*1H
• InChIKey: VSZGALODEZROBN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 71.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.13
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride?

The IUPAC name of N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride (CID 68919183) is N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride.

What is the SMILES notation for N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride?

The canonical SMILES for N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride is COc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCCCN5CCCC5)c(F)c4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl.

What is the InChIKey of N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride?

The InChIKey is VSZGALODEZROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O3.3ClH/c1-42-28-9-7-26(8-10-28)34-30-12-11-29(43-2)23-31(30)35(39-38-34)37-27-14-19-41(20-15-27)24-25-6-13-33(32(36)22-25)44-21-5-18-40-16-3-4-17-40;;;/h6-13,22-23,27H,3-5,14-21,24H2,1-2H3,(H,37,39);3*1H.

What are the key properties of N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride?

N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride has a molecular weight of 709.13 g/mol, XLogP of 7.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;trihydrochloride is sourced from PubChem (CID 68919183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).