[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C29H26N2O3S — CID 3898319

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2)NCCCc1ccccc1
InChIInChI=1S/C29H26N2O3S/c32-26(30-16-6-10-20-8-2-1-3-9-20)19-34-29(33)27-23-12-4-5-13-25(23)31-28-21(14-15-24(27)28)18-22-11-7-17-35-22/h1-5,7-9,11-13,17-18H,6,10,14-16,19H2,(H,30,32)
InChIKeyOSVKVNRYDMVEFG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.69
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3898319) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3898319
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2)NCCCc1ccccc1
InChIInChI=1S/C29H26N2O3S/c32-26(30-16-6-10-20-8-2-1-3-9-20)19-34-29(33)27-23-12-4-5-13-25(23)31-28-21(14-15-24(27)28)18-22-11-7-17-35-22/h1-5,7-9,11-13,17-18H,6,10,14-16,19H2,(H,30,32)
InChIKeyOSVKVNRYDMVEFG-UHFFFAOYSA-N
XLogP5.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] (4E)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6063072
[2-(ethylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4570503
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
[2-(1H-indol-3-yl)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409433
[2-(methylcarbamoylamino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 16535438
[2-(4-butan-2-ylanilino)-2-oxoethyl] (3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 75409439
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3910478
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4676394
[2-(4-acetylanilino)-2-oxoethyl] (4Z)-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15944938
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3908960
(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3670685
(4-methoxycarbonylphenyl)methyl 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3429530

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3898319) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)C(=Cc1cccs1)CC2)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is OSVKVNRYDMVEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c32-26(30-16-6-10-20-8-2-1-3-9-20)19-34-29(33)27-23-12-4-5-13-25(23)31-28-21(14-15-24(27)28)18-22-11-7-17-35-22/h1-5,7-9,11-13,17-18H,6,10,14-16,19H2,(H,30,32).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 482.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3898319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).