7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride

C35H46Cl3N5O3 — CID 68918799

IUPAC7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
SMILESCOc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCCN5CCCCC5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl
InChIInChI=1S/C35H43N5O3.3ClH/c1-41-29-12-8-27(9-13-29)34-32-15-14-31(42-2)24-33(32)35(38-37-34)36-28-16-20-40(21-17-28)25-26-6-10-30(11-7-26)43-23-22-39-18-4-3-5-19-39;;;/h6-15,24,28H,3-5,16-23,25H2,1-2H3,(H,36,38);3*1H
InChIKeyQUHOEDXAKUJQEQ-UHFFFAOYSA-N
MW691.14 g/mol
LogP7.52
Rot. Bonds11

About 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride

7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride (PubChem CID 68918799) has the molecular formula C35H46Cl3N5O3 and a molecular weight of 691.14 g/mol. Its IUPAC name is 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride.

Molecular Properties

Compound Name7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
PubChem CID68918799
Molecular FormulaC35H46Cl3N5O3
Molecular Weight691.14 g/mol
Exact Mass689.27
IUPAC Name7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
SMILESCOc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCCN5CCCCC5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl
InChIInChI=1S/C35H43N5O3.3ClH/c1-41-29-12-8-27(9-13-29)34-32-15-14-31(42-2)24-33(32)35(38-37-34)36-28-16-20-40(21-17-28)25-26-6-10-30(11-7-26)43-23-22-39-18-4-3-5-19-39;;;/h6-15,24,28H,3-5,16-23,25H2,1-2H3,(H,36,38);3*1H
InChIKeyQUHOEDXAKUJQEQ-UHFFFAOYSA-N
XLogP7.52
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-methoxy-4-(4-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phthalazin-1-amine
CID 69213049
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
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
CID 68922149
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-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-(4-phenylphenyl)phthalazin-1-amine;dihydrochloride
CID 69209038
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-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-(1-naphthalen-2-ylethyl)piperidin-4-yl]phthalazin-1-amine;dihydrochloride
CID 69214957
7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
CID 69209471

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride (CID 68918799) is 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride.
What is the SMILES notation for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The canonical SMILES for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride is COc1ccc(-c2nnc(NC3CCN(Cc4ccc(OCCN5CCCCC5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl.
What is the InChIKey of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The InChIKey is QUHOEDXAKUJQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O3.3ClH/c1-41-29-12-8-27(9-13-29)34-32-15-14-31(42-2)24-33(32)35(38-37-34)36-28-16-20-40(21-17-28)25-26-6-10-30(11-7-26)43-23-22-39-18-4-3-5-19-39;;;/h6-15,24,28H,3-5,16-23,25H2,1-2H3,(H,36,38);3*1H.
What are the key properties of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride has a molecular weight of 691.14 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride is sourced from PubChem (CID 68918799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).