(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H19N3O4 — CID 55405298

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIInChI=1S/C27H19N3O4/c31-24-15-18(28-23-9-3-4-12-30(23)24)16-34-27(32)25-20-7-1-2-8-22(20)29-26-17(10-11-21(25)26)14-19-6-5-13-33-19/h1-9,12-15H,10-11,16H2/b17-14+
InChIKeyHIARAVPSBZMJKH-SAPNQHFASA-N
MW449.47 g/mol
LogP4.68
Rot. Bonds4

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 55405298) has the molecular formula C27H19N3O4 and a molecular weight of 449.47 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID55405298
Molecular FormulaC27H19N3O4
Molecular Weight449.47 g/mol
Exact Mass449.14
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2
InChIInChI=1S/C27H19N3O4/c31-24-15-18(28-23-9-3-4-12-30(23)24)16-34-27(32)25-20-7-1-2-8-22(20)29-26-17(10-11-21(25)26)14-19-6-5-13-33-19/h1-9,12-15H,10-11,16H2/b17-14+
InChIKeyHIARAVPSBZMJKH-SAPNQHFASA-N
XLogP4.68
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 46804904
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5121421
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3580671
(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4022315
[2-(N-methylanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3459109
(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3326222
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575528
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575531
[2-(2-acetylanilino)-2-oxoethyl] (3Z)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98560336
(2-chloro-4-fluorophenyl)methyl (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6217191
2-phenoxyethyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 5010246

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 55405298) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1cc(=O)n2ccccc2n1)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is HIARAVPSBZMJKH-SAPNQHFASA-N. The full InChI is InChI=1S/C27H19N3O4/c31-24-15-18(28-23-9-3-4-12-30(23)24)16-34-27(32)25-20-7-1-2-8-22(20)29-26-17(10-11-21(25)26)14-19-6-5-13-33-19/h1-9,12-15H,10-11,16H2/b17-14+.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 55405298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).