ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate

C24H27N5O4 — CID 3789116

IUPACethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
SMILESC=CCNC(=O)C(C#N)=Cc1c(N2CCCC(C(=O)OCC)C2)nc2c(C)cccn2c1=O
InChIInChI=1S/C24H27N5O4/c1-4-10-26-22(30)18(14-25)13-19-21(27-20-16(3)8-6-12-29(20)23(19)31)28-11-7-9-17(15-28)24(32)33-5-2/h4,6,8,12-13,17H,1,5,7,9-11,15H2,2-3H3,(H,26,30)
InChIKeyWMLMFFDANDZUIM-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.99
Rot. Bonds7

About ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 3789116) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID3789116
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
SMILESC=CCNC(=O)C(C#N)=Cc1c(N2CCCC(C(=O)OCC)C2)nc2c(C)cccn2c1=O
InChIInChI=1S/C24H27N5O4/c1-4-10-26-22(30)18(14-25)13-19-21(27-20-16(3)8-6-12-29(20)23(19)31)28-11-7-9-17(15-28)24(32)33-5-2/h4,6,8,12-13,17H,1,5,7,9-11,15H2,2-3H3,(H,26,30)
InChIKeyWMLMFFDANDZUIM-UHFFFAOYSA-N
XLogP1.99
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
CID 4552995
(E)-2-cyano-3-[2-(4-ethylpiperazin-4-ium-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-prop-2-enylprop-2-enamide
CID 7459862
ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
CID 6172260
methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 7740271
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 3732287
1-[3-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 3579348
3-[2-(4-chlorophenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 3254314
(E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 2010838
ethyl 1-[3-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxylate
CID 3622258
2-cyano-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)prop-2-enamide
CID 3737589
2-cyano-N-methyl-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3839007
3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 5113224

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate (CID 3789116) is ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate is C=CCNC(=O)C(C#N)=Cc1c(N2CCCC(C(=O)OCC)C2)nc2c(C)cccn2c1=O.
What is the InChIKey of ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is WMLMFFDANDZUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-4-10-26-22(30)18(14-25)13-19-21(27-20-16(3)8-6-12-29(20)23(19)31)28-11-7-9-17(15-28)24(32)33-5-2/h4,6,8,12-13,17H,1,5,7,9-11,15H2,2-3H3,(H,26,30).
What are the key properties of ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 3789116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).