7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride

C37H36Cl2N4O — CID 69209038

IUPAC7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride
SMILESCOc1ccc2c(-c3ccc(-c4ccccc4)cc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.Cl.Cl
InChIInChI=1S/C37H34N4O.2ClH/c1-42-33-17-18-34-35(24-33)37(40-39-36(34)30-15-13-29(14-16-30)27-7-3-2-4-8-27)38-32-19-21-41(22-20-32)25-26-11-12-28-9-5-6-10-31(28)23-26;;/h2-18,23-24,32H,19-22,25H2,1H3,(H,38,40);2*1H
InChIKeyINXNDRWDRMFUFY-UHFFFAOYSA-N
MW623.63 g/mol
LogP9.05
Rot. Bonds7

About 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride

7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride (PubChem CID 69209038) has the molecular formula C37H36Cl2N4O and a molecular weight of 623.63 g/mol. Its IUPAC name is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride.

Molecular Properties

Compound Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride
PubChem CID69209038
Molecular FormulaC37H36Cl2N4O
Molecular Weight623.63 g/mol
Exact Mass622.23
IUPAC Name7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride
SMILESCOc1ccc2c(-c3ccc(-c4ccccc4)cc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.Cl.Cl
InChIInChI=1S/C37H34N4O.2ClH/c1-42-33-17-18-34-35(24-33)37(40-39-36(34)30-15-13-29(14-16-30)27-7-3-2-4-8-27)38-32-19-21-41(22-20-32)25-26-11-12-28-9-5-6-10-31(28)23-26;;/h2-18,23-24,32H,19-22,25H2,1H3,(H,38,40);2*1H
InChIKeyINXNDRWDRMFUFY-UHFFFAOYSA-N
XLogP9.05
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.63
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-4-(4-methylphenyl)-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69210826
4-(4-fluorophenyl)-7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69211505
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 69209047
7-methoxy-4-(4-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phthalazin-1-amine
CID 69213049
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
CID 69214026
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
CID 68922149
7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
CID 69209471
N-[1-[[4-(2-aminopropan-2-yl)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine
CID 69211571
N-[4-[[4-[[7-methoxy-4-(4-methoxyphenyl)phthalazin-1-yl]amino]piperidin-1-yl]methyl]phenyl]acetamide;dihydrochloride
CID 69213082
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
CID 68918799
7-methoxy-4-(4-methoxyphenyl)-N-[1-(1-naphthalen-2-ylethyl)piperidin-4-yl]phthalazin-1-amine;dihydrochloride
CID 69214957
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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride?
The IUPAC name of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride (CID 69209038) is 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride.
What is the SMILES notation for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride?
The canonical SMILES for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride is COc1ccc2c(-c3ccc(-c4ccccc4)cc3)nnc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2c1.Cl.Cl.
What is the InChIKey of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride?
The InChIKey is INXNDRWDRMFUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O.2ClH/c1-42-33-17-18-34-35(24-33)37(40-39-36(34)30-15-13-29(14-16-30)27-7-3-2-4-8-27)38-32-19-21-41(22-20-32)25-26-11-12-28-9-5-6-10-31(28)23-26;;/h2-18,23-24,32H,19-22,25H2,1H3,(H,38,40);2*1H.
What are the key properties of 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride?
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride has a molecular weight of 623.63 g/mol, XLogP of 9.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride is sourced from PubChem (CID 69209038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).