ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate

C28H33FN4O4 — CID 10142174

IUPACethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O4/c1-4-36-28(35)24-25(22-8-5-6-9-23(22)30-26(24)37-19-7-14-31(2)3)32-15-17-33(18-16-32)27(34)20-10-12-21(29)13-11-20/h5-6,8-13H,4,7,14-19H2,1-3H3
InChIKeyLTGLRMCFBHKVTP-UHFFFAOYSA-N
MW508.59 g/mol
LogP3.84
Rot. Bonds9

About ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 10142174) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID10142174
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN4O4/c1-4-36-28(35)24-25(22-8-5-6-9-23(22)30-26(24)37-19-7-14-31(2)3)32-15-17-33(18-16-32)27(34)20-10-12-21(29)13-11-20/h5-6,8-13H,4,7,14-19H2,1-3H3
InChIKeyLTGLRMCFBHKVTP-UHFFFAOYSA-N
XLogP3.84
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate (CID 10142174) is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is LTGLRMCFBHKVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-4-36-28(35)24-25(22-8-5-6-9-23(22)30-26(24)37-19-7-14-31(2)3)32-15-17-33(18-16-32)27(34)20-10-12-21(29)13-11-20/h5-6,8-13H,4,7,14-19H2,1-3H3.
What are the key properties of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 508.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 10142174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).