ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate

C26H33ClN4O5 — CID 58695921

IUPACethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)C2=CCCO2)CC1
InChIInChI=1S/C26H33ClN4O5/c1-4-34-26(33)22-23(30-11-13-31(14-12-30)25(32)21-7-5-15-35-21)19-17-18(27)8-9-20(19)28-24(22)36-16-6-10-29(2)3/h7-9,17H,4-6,10-16H2,1-3H3
InChIKeyJDVBDEHAZRNYMR-UHFFFAOYSA-N
MW517.03 g/mol
LogP3.35
Rot. Bonds9

About ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate (PubChem CID 58695921) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate
PubChem CID58695921
Molecular FormulaC26H33ClN4O5
Molecular Weight517.03 g/mol
Exact Mass516.21
IUPAC Nameethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)C2=CCCO2)CC1
InChIInChI=1S/C26H33ClN4O5/c1-4-34-26(33)22-23(30-11-13-31(14-12-30)25(32)21-7-5-15-35-21)19-17-18(27)8-9-20(19)28-24(22)36-16-6-10-29(2)3/h7-9,17H,4-6,10-16H2,1-3H3
InChIKeyJDVBDEHAZRNYMR-UHFFFAOYSA-N
XLogP3.35
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate (CID 58695921) is ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)C2=CCCO2)CC1.
What is the InChIKey of ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
The InChIKey is JDVBDEHAZRNYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O5/c1-4-34-26(33)22-23(30-11-13-31(14-12-30)25(32)21-7-5-15-35-21)19-17-18(27)8-9-20(19)28-24(22)36-16-6-10-29(2)3/h7-9,17H,4-6,10-16H2,1-3H3.
What are the key properties of ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate has a molecular weight of 517.03 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(2,3-dihydrofuran-5-carbonyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate is sourced from PubChem (CID 58695921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).