ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate

C29H28N2O5 — CID 46549344

IUPACethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc4c(c2)OCO4)CC3)C1
InChIInChI=1S/C29H28N2O5/c1-2-34-29(33)20-6-5-13-31(16-20)28(32)26-21-7-3-4-8-23(21)30-27-19(10-11-22(26)27)14-18-9-12-24-25(15-18)36-17-35-24/h3-4,7-9,12,14-15,20H,2,5-6,10-11,13,16-17H2,1H3/b19-14+
InChIKeyIHXGUTBGORUNJL-XMHGGMMESA-N
MW484.55 g/mol
LogP4.87
Rot. Bonds4

About ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate

ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate (PubChem CID 46549344) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate
PubChem CID46549344
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Nameethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc4c(c2)OCO4)CC3)C1
InChIInChI=1S/C29H28N2O5/c1-2-34-29(33)20-6-5-13-31(16-20)28(32)26-21-7-3-4-8-23(21)30-27-19(10-11-22(26)27)14-18-9-12-24-25(15-18)36-17-35-24/h3-4,7-9,12,14-15,20H,2,5-6,10-11,13,16-17H2,1H3/b19-14+
InChIKeyIHXGUTBGORUNJL-XMHGGMMESA-N
XLogP4.87
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
[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-[(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-(2-methylpropylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3972575
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55458318
3-(1,3-benzodioxol-5-ylmethylidene)-N-[3-(dimethylamino)propyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 76859124
4-[3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]morpholine-2-carboxamide
CID 76878568
[2-(2,6-dimethylanilino)-2-oxoethyl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945273
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
ethyl 1-[2-(2,4-dimethylquinolin-3-yl)acetyl]piperidine-3-carboxylate
CID 55345323

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate (CID 46549344) is ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2c3c(nc4ccccc24)/C(=C/c2ccc4c(c2)OCO4)CC3)C1.
What is the InChIKey of ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate?
The InChIKey is IHXGUTBGORUNJL-XMHGGMMESA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-34-29(33)20-6-5-13-31(16-20)28(32)26-21-7-3-4-8-23(21)30-27-19(10-11-22(26)27)14-18-9-12-24-25(15-18)36-17-35-24/h3-4,7-9,12,14-15,20H,2,5-6,10-11,13,16-17H2,1H3/b19-14+.
What are the key properties of ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate?
ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46549344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).