(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C25H21NO4 — CID 4235611

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc2c(COC(=O)c3c4c(nc5ccccc35)CCC4)cc(=O)oc2c1C
InChIInChI=1S/C25H21NO4/c1-14-10-11-17-16(12-22(27)30-24(17)15(14)2)13-29-25(28)23-18-6-3-4-8-20(18)26-21-9-5-7-19(21)23/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyVADDJTAEWRBNPG-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.80
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 4235611) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID4235611
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc2c(COC(=O)c3c4c(nc5ccccc35)CCC4)cc(=O)oc2c1C
InChIInChI=1S/C25H21NO4/c1-14-10-11-17-16(12-22(27)30-24(17)15(14)2)13-29-25(28)23-18-6-3-4-8-20(18)26-21-9-5-7-19(21)23/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3
InChIKeyVADDJTAEWRBNPG-UHFFFAOYSA-N
XLogP4.80
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4644639
(5-methyl-1,2-oxazol-3-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8943905
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135734795
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(2-fluorophenyl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277092
(4-methoxyphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16578464
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585220
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23851285
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-oxo-1H-quinoline-2-carboxylate
CID 7504456

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 4235611) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is Cc1ccc2c(COC(=O)c3c4c(nc5ccccc35)CCC4)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is VADDJTAEWRBNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-14-10-11-17-16(12-22(27)30-24(17)15(14)2)13-29-25(28)23-18-6-3-4-8-20(18)26-21-9-5-7-19(21)23/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4235611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).