7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride

C34H44Cl3N5O3 — CID 68922149

IUPAC7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
SMILESCOc1ccc(-c2nnc(NC3CCN(Cc4ccc(OC5CCN(C)CC5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H41N5O3.3ClH/c1-38-18-16-29(17-19-38)42-28-8-4-24(5-9-28)23-39-20-14-26(15-21-39)35-34-32-22-30(41-3)12-13-31(32)33(36-37-34)25-6-10-27(40-2)11-7-25;;;/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,35,37);3*1H
InChIKeyXYYWJOXPDSQWJQ-UHFFFAOYSA-N
MW677.12 g/mol
LogP7.13
Rot. Bonds9

About 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride

7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride (PubChem CID 68922149) has the molecular formula C34H44Cl3N5O3 and a molecular weight of 677.12 g/mol. Its IUPAC name is 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride.

Molecular Properties

Compound Name7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
PubChem CID68922149
Molecular FormulaC34H44Cl3N5O3
Molecular Weight677.12 g/mol
Exact Mass675.25
IUPAC Name7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
SMILESCOc1ccc(-c2nnc(NC3CCN(Cc4ccc(OC5CCN(C)CC5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H41N5O3.3ClH/c1-38-18-16-29(17-19-38)42-28-8-4-24(5-9-28)23-39-20-14-26(15-21-39)35-34-32-22-30(41-3)12-13-31(32)33(36-37-34)25-6-10-27(40-2)11-7-25;;;/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,35,37);3*1H
InChIKeyXYYWJOXPDSQWJQ-UHFFFAOYSA-N
XLogP7.13
TPSA71.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.12
LogP ≤ 57.13
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-[[4-(2-aminopropan-2-yl)phenyl]methyl]piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine
CID 69211571
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride
CID 68918799
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
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-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
CID 69209471
7-methoxy-4-(4-methoxyphenyl)-N-[1-(1-naphthalen-2-ylethyl)piperidin-4-yl]phthalazin-1-amine;dihydrochloride
CID 69214957

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride (CID 68922149) is 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride.
What is the SMILES notation for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The canonical SMILES for 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride is COc1ccc(-c2nnc(NC3CCN(Cc4ccc(OC5CCN(C)CC5)cc4)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.Cl.
What is the InChIKey of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
The InChIKey is XYYWJOXPDSQWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3.3ClH/c1-38-18-16-29(17-19-38)42-28-8-4-24(5-9-28)23-39-20-14-26(15-21-39)35-34-32-22-30(41-3)12-13-31(32)33(36-37-34)25-6-10-27(40-2)11-7-25;;;/h4-13,22,26,29H,14-21,23H2,1-3H3,(H,35,37);3*1H.
What are the key properties of 7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride?
7-methoxy-4-(4-methoxyphenyl)-N-[1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride has a molecular weight of 677.12 g/mol, XLogP of 7.13, 9 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-(1-methylpiperidin-4-yl)oxyphenyl]methyl]piperidin-4-yl]phthalazin-1-amine;trihydrochloride is sourced from PubChem (CID 68922149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).