N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride

C29H32Cl2N4O4 — CID 69214026

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
SMILESCOc1ccc(-c2nnc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c3cc(OC)ccc23)cc1.Cl.Cl
InChIInChI=1S/C29H30N4O4.2ClH/c1-34-22-6-4-20(5-7-22)28-24-9-8-23(35-2)16-25(24)29(32-31-28)30-21-11-13-33(14-12-21)17-19-3-10-26-27(15-19)37-18-36-26;;/h3-10,15-16,21H,11-14,17-18H2,1-2H3,(H,30,32);2*1H
InChIKeyYJYCXIYFWQIAKT-UHFFFAOYSA-N
MW571.51 g/mol
LogP5.96
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride (PubChem CID 69214026) has the molecular formula C29H32Cl2N4O4 and a molecular weight of 571.51 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
PubChem CID69214026
Molecular FormulaC29H32Cl2N4O4
Molecular Weight571.51 g/mol
Exact Mass570.18
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride
SMILESCOc1ccc(-c2nnc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c3cc(OC)ccc23)cc1.Cl.Cl
InChIInChI=1S/C29H30N4O4.2ClH/c1-34-22-6-4-20(5-7-22)28-24-9-8-23(35-2)16-25(24)29(32-31-28)30-21-11-13-33(14-12-21)17-19-3-10-26-27(15-19)37-18-36-26;;/h3-10,15-16,21H,11-14,17-18H2,1-2H3,(H,30,32);2*1H
InChIKeyYJYCXIYFWQIAKT-UHFFFAOYSA-N
XLogP5.96
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(methoxymethyl)phthalazin-1-amine
CID 69213845
7-methoxy-4-(4-methylphenyl)-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69210826
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
4-(4-fluorophenyl)-7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69211505
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-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
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 75615498

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride (CID 69214026) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride is COc1ccc(-c2nnc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c3cc(OC)ccc23)cc1.Cl.Cl.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride?
The InChIKey is YJYCXIYFWQIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4.2ClH/c1-34-22-6-4-20(5-7-22)28-24-9-8-23(35-2)16-25(24)29(32-31-28)30-21-11-13-33(14-12-21)17-19-3-10-26-27(15-19)37-18-36-26;;/h3-10,15-16,21H,11-14,17-18H2,1-2H3,(H,30,32);2*1H.
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride has a molecular weight of 571.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-(4-methoxyphenyl)phthalazin-1-amine;dihydrochloride is sourced from PubChem (CID 69214026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).