1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one

C21H20N6O3 — CID 16675928

IUPAC1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
SMILESCN1c2ncccc2C(=O)NC12CCN(C(=O)c1n[nH]c(=O)c3ccccc13)CC2
InChIInChI=1S/C21H20N6O3/c1-26-17-15(7-4-10-22-17)18(28)23-21(26)8-11-27(12-9-21)20(30)16-13-5-2-3-6-14(13)19(29)25-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,28)(H,25,29)
InChIKeyQWKPATMEDOPQTP-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.13
Rot. Bonds1

About 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one

1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one (PubChem CID 16675928) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
PubChem CID16675928
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
SMILESCN1c2ncccc2C(=O)NC12CCN(C(=O)c1n[nH]c(=O)c3ccccc13)CC2
InChIInChI=1S/C21H20N6O3/c1-26-17-15(7-4-10-22-17)18(28)23-21(26)8-11-27(12-9-21)20(30)16-13-5-2-3-6-14(13)19(29)25-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,28)(H,25,29)
InChIKeyQWKPATMEDOPQTP-UHFFFAOYSA-N
XLogP1.13
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-1'-(pyridine-4-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 95807541
1-methyl-1'-(2-methylpropanoyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 126468407
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
1-methylspiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 46950560
1'-(3-imidazol-1-ylpropanoyl)-1-methylspiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 126468141
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
1-ethyl-1'-(thiophene-2-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16675374
1-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16669052
4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
CID 163318414
1-ethyl-1'-(1-ethyl-5-methylpyrazole-4-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one
CID 16675382
(1S,5S,6R,7R)-3-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807567
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 16589606

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one?
The IUPAC name of 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one (CID 16675928) is 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one?
The canonical SMILES for 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one is CN1c2ncccc2C(=O)NC12CCN(C(=O)c1n[nH]c(=O)c3ccccc13)CC2.
What is the InChIKey of 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one?
The InChIKey is QWKPATMEDOPQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-26-17-15(7-4-10-22-17)18(28)23-21(26)8-11-27(12-9-21)20(30)16-13-5-2-3-6-14(13)19(29)25-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,23,28)(H,25,29).
What are the key properties of 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one?
1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one has a molecular weight of 404.43 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1'-(4-oxo-3H-phthalazine-1-carbonyl)spiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-4-one is sourced from PubChem (CID 16675928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).