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

C30H34N6O — CID 164616958

IUPAC4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
SMILESCc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C30H34N6O/c1-23-5-4-6-24(21-23)22-34-13-15-36(16-14-34)30-28-8-3-2-7-27(28)29(32-33-30)31-25-9-11-26(12-10-25)35-17-19-37-20-18-35/h2-12,21H,13-20,22H2,1H3,(H,31,32)
InChIKeyKSKROGNRIOIRBV-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.84
Rot. Bonds6

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

4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine (PubChem CID 164616958) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
PubChem CID164616958
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine
SMILESCc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C30H34N6O/c1-23-5-4-6-24(21-23)22-34-13-15-36(16-14-34)30-28-8-3-2-7-27(28)29(32-33-30)31-25-9-11-26(12-10-25)35-17-19-37-20-18-35/h2-12,21H,13-20,22H2,1H3,(H,31,32)
InChIKeyKSKROGNRIOIRBV-UHFFFAOYSA-N
XLogP4.84
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine (CID 164616958) is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The canonical SMILES for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine is Cc1cccc(CN2CCN(c3nnc(Nc4ccc(N5CCOCC5)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
The InChIKey is KSKROGNRIOIRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-23-5-4-6-24(21-23)22-34-13-15-36(16-14-34)30-28-8-3-2-7-27(28)29(32-33-30)31-25-9-11-26(12-10-25)35-17-19-37-20-18-35/h2-12,21H,13-20,22H2,1H3,(H,31,32).
What are the key properties of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine?
4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine has a molecular weight of 494.64 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)phthalazin-1-amine is sourced from PubChem (CID 164616958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).