ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate

C29H35FN4O4 — CID 10301717

IUPACethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN4O4/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4/h7-12,19H,5-6,13-18H2,1-4H3
InChIKeyDIOKWJSGWWKJPT-UHFFFAOYSA-N
MW522.62 g/mol
LogP4.15
Rot. Bonds9

About ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate

ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 10301717) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID10301717
Molecular FormulaC29H35FN4O4
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC Nameethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H35FN4O4/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4/h7-12,19H,5-6,13-18H2,1-4H3
InChIKeyDIOKWJSGWWKJPT-UHFFFAOYSA-N
XLogP4.15
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate (CID 10301717) is ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is DIOKWJSGWWKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-5-37-29(36)25-26(33-14-16-34(17-15-33)28(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)31-27(25)38-18-6-13-32(3)4/h7-12,19H,5-6,13-18H2,1-4H3.
What are the key properties of ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 4.15, 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]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 10301717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).