1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide

C22H25N5O2 — CID 121049162

IUPAC1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H25N5O2/c1-26-12-6-7-16(14-26)21(28)24-13-20-18-9-2-3-10-19(18)22(29)27(25-20)15-17-8-4-5-11-23-17/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,24,28)
InChIKeyGMXCNRSXYHGTJR-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.80
Rot. Bonds5

About 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide

1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide (PubChem CID 121049162) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide
PubChem CID121049162
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H25N5O2/c1-26-12-6-7-16(14-26)21(28)24-13-20-18-9-2-3-10-19(18)22(29)27(25-20)15-17-8-4-5-11-23-17/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,24,28)
InChIKeyGMXCNRSXYHGTJR-UHFFFAOYSA-N
XLogP1.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

5-oxo-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1-phenylpyrrolidine-3-carboxamide
CID 121049298
1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121049318
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 121049286
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049375
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
N-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]cyclopropanecarboxamide
CID 121048517
(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
CID 121049128
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide (CID 121049162) is 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide is CN1CCCC(C(=O)NCc2nn(Cc3ccccn3)c(=O)c3ccccc23)C1.
What is the InChIKey of 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide?
The InChIKey is GMXCNRSXYHGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-26-12-6-7-16(14-26)21(28)24-13-20-18-9-2-3-10-19(18)22(29)27(25-20)15-17-8-4-5-11-23-17/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,24,28).
What are the key properties of 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide?
1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 121049162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).