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

C28H21N3O4 — CID 46804904

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1cccc2nc(COC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CC4)cc(=O)n12
InChIInChI=1S/C28H21N3O4/c1-17-6-4-10-24-29-19(15-25(32)31(17)24)16-35-28(33)26-21-8-2-3-9-23(21)30-27-18(11-12-22(26)27)14-20-7-5-13-34-20/h2-10,13-15H,11-12,16H2,1H3/b18-14+
InChIKeyRZYGPDGAWUBENP-NBVRZTHBSA-N
MW463.49 g/mol
LogP4.99
Rot. Bonds4

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 46804904) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is (6-methyl-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(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID46804904
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1cccc2nc(COC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CC4)cc(=O)n12
InChIInChI=1S/C28H21N3O4/c1-17-6-4-10-24-29-19(15-25(32)31(17)24)16-35-28(33)26-21-8-2-3-9-23(21)30-27-18(11-12-22(26)27)14-20-7-5-13-34-20/h2-10,13-15H,11-12,16H2,1H3/b18-14+
InChIKeyRZYGPDGAWUBENP-NBVRZTHBSA-N
XLogP4.99
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55405298
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3326222
(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
(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-[[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-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575528
(5-methyl-1,2-oxazol-3-yl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7604972
(3E)-3-(furan-2-ylmethylidene)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 95568888

Frequently Asked Questions

What is the IUPAC name of (6-methyl-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 (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) is (6-methyl-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 (6-methyl-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 (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1cccc2nc(COC(=O)c3c4c(nc5ccccc35)/C(=C/c3ccco3)CC4)cc(=O)n12.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is RZYGPDGAWUBENP-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-17-6-4-10-24-29-19(15-25(32)31(17)24)16-35-28(33)26-21-8-2-3-9-23(21)30-27-18(11-12-22(26)27)14-20-7-5-13-34-20/h2-10,13-15H,11-12,16H2,1H3/b18-14+.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(6-methyl-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 463.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-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 46804904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).