ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate

C27H26N6O3 — CID 6172260

IUPACethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C27H26N6O3/c1-3-36-27(35)18-9-7-12-32(16-18)25-20(26(34)33-13-6-8-17(2)24(33)31-25)14-19(15-28)23-29-21-10-4-5-11-22(21)30-23/h4-6,8,10-11,13-14,18H,3,7,9,12,16H2,1-2H3,(H,29,30)/b19-14+
InChIKeyVACBKVNOWBZPAU-XMHGGMMESA-N
MW482.54 g/mol
LogP3.72
Rot. Bonds5

About ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 6172260) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID6172260
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Nameethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C27H26N6O3/c1-3-36-27(35)18-9-7-12-32(16-18)25-20(26(34)33-13-6-8-17(2)24(33)31-25)14-19(15-28)23-29-21-10-4-5-11-22(21)30-23/h4-6,8,10-11,13-14,18H,3,7,9,12,16H2,1-2H3,(H,29,30)/b19-14+
InChIKeyVACBKVNOWBZPAU-XMHGGMMESA-N
XLogP3.72
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-3-carboxylate
CID 3789116
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
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 (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
methyl 3-[2-(4-carbamoylpiperidin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enoate
CID 3357211
3-[2-(azepan-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(benzenesulfonyl)prop-2-enenitrile
CID 4886718
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
ethyl 1-[1-(1H-benzimidazol-2-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 46359174
(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2,3-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 6250960
ethyl (3S)-1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 25330284
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl (3S)-1-[3-[(1S)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 7431488

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of 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) is ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)C1.
What is the InChIKey of ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is VACBKVNOWBZPAU-XMHGGMMESA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-36-27(35)18-9-7-12-32(16-18)25-20(26(34)33-13-6-8-17(2)24(33)31-25)14-19(15-28)23-29-21-10-4-5-11-22(21)30-23/h4-6,8,10-11,13-14,18H,3,7,9,12,16H2,1-2H3,(H,29,30)/b19-14+.
What are the key properties of ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 6172260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).