2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

C22H20N6O3 — CID 137231246

IUPAC2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILES[H]/N=C/C(=C\N=C\C1CCN(C(=O)c2ccccc2)C1)Oc1nc2cnccc2c(=O)[nH]1
InChIInChI=1S/C22H20N6O3/c23-10-17(31-22-26-19-13-24-8-6-18(19)20(29)27-22)12-25-11-15-7-9-28(14-15)21(30)16-4-2-1-3-5-16/h1-6,8,10-13,15,23H,7,9,14H2,(H,26,27,29)/b17-12+,23-10+,25-11+
InChIKeyXKNWWYBFXVIUAX-FNHZOZEXSA-N
MW416.44 g/mol
LogP2.42
Rot. Bonds6

About 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137231246) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137231246
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
SMILES[H]/N=C/C(=C\N=C\C1CCN(C(=O)c2ccccc2)C1)Oc1nc2cnccc2c(=O)[nH]1
InChIInChI=1S/C22H20N6O3/c23-10-17(31-22-26-19-13-24-8-6-18(19)20(29)27-22)12-25-11-15-7-9-28(14-15)21(30)16-4-2-1-3-5-16/h1-6,8,10-13,15,23H,7,9,14H2,(H,26,27,29)/b17-12+,23-10+,25-11+
InChIKeyXKNWWYBFXVIUAX-FNHZOZEXSA-N
XLogP2.42
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953408
(3S)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644282
(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylic acid
CID 136644270
(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
CID 136644269
2-[3-fluoro-5-(morpholine-4-carbonyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002066
2-[[2-(pyrrolidine-1-carbonyl)-1H-indol-6-yl]oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953380
(1-benzoylpiperidin-3-yl)-[4-(3H-imidazo[4,5-c]pyridin-2-yl)piperidin-1-yl]methanone
CID 134795960
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
pyridin-4-yl-(3-quinoxalin-2-yloxypyrrolidin-1-yl)methanone
CID 126850635
3-oxo-3-[3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]piperidin-1-yl]propanenitrile
CID 137117920
2-[4-(1,3-dihydroisoindol-2-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953399
(2R,5S)-5-(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)thiolane-2-carboxylic acid
CID 137229772

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137231246) is 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is [H]/N=C/C(=C\N=C\C1CCN(C(=O)c2ccccc2)C1)Oc1nc2cnccc2c(=O)[nH]1.
What is the InChIKey of 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XKNWWYBFXVIUAX-FNHZOZEXSA-N. The full InChI is InChI=1S/C22H20N6O3/c23-10-17(31-22-26-19-13-24-8-6-18(19)20(29)27-22)12-25-11-15-7-9-28(14-15)21(30)16-4-2-1-3-5-16/h1-6,8,10-13,15,23H,7,9,14H2,(H,26,27,29)/b17-12+,23-10+,25-11+.
What are the key properties of 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 416.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[(1-benzoylpyrrolidin-3-yl)methylideneamino]-3-iminoprop-1-en-2-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137231246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).