(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C21H21N3O5 — CID 167937916

IUPAC(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCC3)NC(=O)NC1
InChIInChI=1S/C21H21N3O5/c1-2-28-19(25)14-10-22-21(27)24-17(14)11-29-20(26)18-12-6-3-4-8-15(12)23-16-9-5-7-13(16)18/h3-4,6,8H,2,5,7,9-11H2,1H3,(H2,22,24,27)
InChIKeyWYDUYYSZHKKCCW-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.01
Rot. Bonds5

About (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 167937916) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID167937916
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCC3)NC(=O)NC1
InChIInChI=1S/C21H21N3O5/c1-2-28-19(25)14-10-22-21(27)24-17(14)11-29-20(26)18-12-6-3-4-8-15(12)23-16-9-5-7-13(16)18/h3-4,6,8H,2,5,7,9-11H2,1H3,(H2,22,24,27)
InChIKeyWYDUYYSZHKKCCW-UHFFFAOYSA-N
XLogP2.01
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135734795
(4-methoxyphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16578464
(5-methyl-1,2-oxazol-3-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8943905
[2-(ethoxycarbonylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627736
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585220
[2-(4-ethylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3394606
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16569338
(4-propan-2-ylphenyl)methyl 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889985
[2-oxo-2-(4-phenylphenyl)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2282653
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23851285
2-phenoxyethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2652516
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4235611

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 167937916) is (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is CCOC(=O)C1=C(COC(=O)c2c3c(nc4ccccc24)CCC3)NC(=O)NC1.
What is the InChIKey of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is WYDUYYSZHKKCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-28-19(25)14-10-22-21(27)24-17(14)11-29-20(26)18-12-6-3-4-8-15(12)23-16-9-5-7-13(16)18/h3-4,6,8H,2,5,7,9-11H2,1H3,(H2,22,24,27).
What are the key properties of (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 167937916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).