2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one

C20H21N5O2 — CID 171630479

IUPAC2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCc1cncc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1
InChIInChI=1S/C20H21N5O2/c1-14-11-15(13-21-12-14)24-7-9-25(10-8-24)20(27)18-16-5-3-4-6-17(16)19(26)23(2)22-18/h3-6,11-13H,7-10H2,1-2H3
InChIKeyUQWKQNUCHHWZFD-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.60
Rot. Bonds2

About 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one

2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one (PubChem CID 171630479) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
PubChem CID171630479
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
SMILESCc1cncc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1
InChIInChI=1S/C20H21N5O2/c1-14-11-15(13-21-12-14)24-7-9-25(10-8-24)20(27)18-16-5-3-4-6-17(16)19(26)23(2)22-18/h3-6,11-13H,7-10H2,1-2H3
InChIKeyUQWKQNUCHHWZFD-UHFFFAOYSA-N
XLogP1.60
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one (CID 171630479) is 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one is Cc1cncc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)c1.
What is the InChIKey of 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
The InChIKey is UQWKQNUCHHWZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-11-15(13-21-12-14)24-7-9-25(10-8-24)20(27)18-16-5-3-4-6-17(16)19(26)23(2)22-18/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one?
2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one has a molecular weight of 363.42 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one is sourced from PubChem (CID 171630479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).