4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine

C30H34N6O2 — CID 164620475

IUPAC4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
SMILESCOc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C30H34N6O2/c1-37-26-6-4-5-23(21-26)22-34-13-15-36(16-14-34)30-28-8-3-2-7-27(28)29(32-33-30)31-24-9-11-25(12-10-24)35-17-19-38-20-18-35/h2-12,21H,13-20,22H2,1H3,(H,31,32)
InChIKeyYGVYLEHPGFTGHJ-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.54
Rot. Bonds7

About 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine

4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine (PubChem CID 164620475) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
PubChem CID164620475
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
SMILESCOc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C30H34N6O2/c1-37-26-6-4-5-23(21-26)22-34-13-15-36(16-14-34)30-28-8-3-2-7-27(28)29(32-33-30)31-24-9-11-25(12-10-24)35-17-19-38-20-18-35/h2-12,21H,13-20,22H2,1H3,(H,31,32)
InChIKeyYGVYLEHPGFTGHJ-UHFFFAOYSA-N
XLogP4.54
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-Methylphenoxy)-1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 6413140
N-(4-methoxyphenyl)-4-phenylphthalazin-1-amine
CID 2869439
US11702418, Example 21-2
CID 156495485
N-(4-methoxyphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 2937137
1-(4-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]phthalazine
CID 6405450
N-(4-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036822
N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
CID 164620715
N-(4-morpholin-4-ylphenyl)-4-[4-[[3-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
CID 164627628
6-(3-methoxyphenyl)-4-methyl-N-(2-morpholin-4-ylethyl)pyridazin-3-amine
CID 6410838
4-(3-methoxyphenyl)-N-(4-methylphenyl)phthalazin-1-amine
CID 71541386
N-[(3-methoxyphenyl)methyl]-4-phenylphthalazin-1-amine
CID 155568745
4-[4-[(4-methoxyphenyl)methyl]phthalazin-1-yl]-N-phenylpiperazine-1-carbothioamide
CID 172439419

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine (CID 164620475) is 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine is COc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The InChIKey is YGVYLEHPGFTGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-37-26-6-4-5-23(21-26)22-34-13-15-36(16-14-34)30-28-8-3-2-7-27(28)29(32-33-30)31-24-9-11-25(12-10-24)35-17-19-38-20-18-35/h2-12,21H,13-20,22H2,1H3,(H,31,32).
What are the key properties of 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine has a molecular weight of 510.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine is sourced from PubChem (CID 164620475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).