[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C24H19N3O6 — CID 5027139

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C24H19N3O6/c25-24(30)27-20(28)11-31-23(29)21-15-3-1-2-4-17(15)26-22-14(6-7-16(21)22)9-13-5-8-18-19(10-13)33-12-32-18/h1-5,8-10H,6-7,11-12H2,(H3,25,27,28,30)
InChIKeyUGABDTYSWYXQQX-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.80
Rot. Bonds4

About [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 5027139) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID5027139
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C24H19N3O6/c25-24(30)27-20(28)11-31-23(29)21-15-3-1-2-4-17(15)26-22-14(6-7-16(21)22)9-13-5-8-18-19(10-13)33-12-32-18/h1-5,8-10H,6-7,11-12H2,(H3,25,27,28,30)
InChIKeyUGABDTYSWYXQQX-UHFFFAOYSA-N
XLogP2.80
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3972575
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 41287529
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
[2-(2,6-dimethylanilino)-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945273
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409462
N,N-dimethylformamide;[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 73242998
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5133073
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409139
2-(2-chlorophenoxy)ethyl 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4276082
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4554981
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6247599
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4536755

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 5027139) is [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)C(=Cc1ccc3c(c1)OCO3)CC2.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is UGABDTYSWYXQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c25-24(30)27-20(28)11-31-23(29)21-15-3-1-2-4-17(15)26-22-14(6-7-16(21)22)9-13-5-8-18-19(10-13)33-12-32-18/h1-5,8-10H,6-7,11-12H2,(H3,25,27,28,30).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 5027139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).