4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one

C27H26N4O3 — CID 3367257

IUPAC4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one
SMILESCOc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H26N4O3/c1-34-22-11-7-10-21(18-22)31-26(32)24-13-6-5-12-23(24)25(28-31)27(33)30-16-14-29(15-17-30)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3
InChIKeyUOBHMYQEZJFAFS-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.35
Rot. Bonds5

About 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one

4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one (PubChem CID 3367257) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one
PubChem CID3367257
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one
SMILESCOc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H26N4O3/c1-34-22-11-7-10-21(18-22)31-26(32)24-13-6-5-12-23(24)25(28-31)27(33)30-16-14-29(15-17-30)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3
InChIKeyUOBHMYQEZJFAFS-UHFFFAOYSA-N
XLogP3.35
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one (CID 3367257) is 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one is COc1cccc(-n2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3c2=O)c1.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
The InChIKey is UOBHMYQEZJFAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-22-11-7-10-21(18-22)31-26(32)24-13-6-5-12-23(24)25(28-31)27(33)30-16-14-29(15-17-30)19-20-8-3-2-4-9-20/h2-13,18H,14-17,19H2,1H3.
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one?
4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one has a molecular weight of 454.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazine-1-carbonyl)-2-(3-methoxyphenyl)phthalazin-1-one is sourced from PubChem (CID 3367257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).