methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

C20H22N4O3 — CID 7740271

IUPACmethyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(N2CCC[C@@H](C)C2)nc2c(C)cccn2c1=O
InChIInChI=1S/C20H22N4O3/c1-13-6-4-8-23(12-13)18-16(10-15(11-21)20(26)27-3)19(25)24-9-5-7-14(2)17(24)22-18/h5,7,9-10,13H,4,6,8,12H2,1-3H3/b15-10+/t13-/m1/s1
InChIKeyZTMKFEWRNWLWHL-QQFZQELXSA-N
MW366.42 g/mol
LogP2.32
Rot. Bonds3

About methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate (PubChem CID 7740271) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
PubChem CID7740271
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1c(N2CCC[C@@H](C)C2)nc2c(C)cccn2c1=O
InChIInChI=1S/C20H22N4O3/c1-13-6-4-8-23(12-13)18-16(10-15(11-21)20(26)27-3)19(25)24-9-5-7-14(2)17(24)22-18/h5,7,9-10,13H,4,6,8,12H2,1-3H3/b15-10+/t13-/m1/s1
InChIKeyZTMKFEWRNWLWHL-QQFZQELXSA-N
XLogP2.32
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
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
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
methyl 2-cyano-3-[9-methyl-2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3851891
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
2-cyano-N-(3-methoxypropyl)-3-[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 3633805
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
methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3784446
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
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of 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) is methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is COC(=O)/C(C#N)=C/c1c(N2CCC[C@@H](C)C2)nc2c(C)cccn2c1=O.
What is the InChIKey of methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is ZTMKFEWRNWLWHL-QQFZQELXSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-6-4-8-23(12-13)18-16(10-15(11-21)20(26)27-3)19(25)24-9-5-7-14(2)17(24)22-18/h5,7,9-10,13H,4,6,8,12H2,1-3H3/b15-10+/t13-/m1/s1.
What are the key properties of methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate?
methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[9-methyl-2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 7740271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).