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

C26H31ClN4O5 — CID 10229539

IUPACethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H31ClN4O5/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/h5,7-9,15,17H,4,6,10-14,16H2,1-3H3
InChIKeyBOAGRRSHVIHCSF-UHFFFAOYSA-N
MW515.01 g/mol
LogP3.95
Rot. Bonds9

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

ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 10229539) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID10229539
Molecular FormulaC26H31ClN4O5
Molecular Weight515.01 g/mol
Exact Mass514.20
IUPAC Nameethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H31ClN4O5/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/h5,7-9,15,17H,4,6,10-14,16H2,1-3H3
InChIKeyBOAGRRSHVIHCSF-UHFFFAOYSA-N
XLogP3.95
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.95
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-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 10229539) is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is BOAGRRSHVIHCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5/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/h5,7-9,15,17H,4,6,10-14,16H2,1-3H3.
What are the key properties of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 515.01 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(furan-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 10229539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).