ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate

C31H32ClN3O2 — CID 139661303

IUPACethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(c3ccc(Cl)cc3)N3CCCCC3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C31H32ClN3O2/c1-3-37-31(36)26-20-33-28-24(29(26)34-27-13-6-5-10-21(27)2)11-9-12-25(28)30(35-18-7-4-8-19-35)22-14-16-23(32)17-15-22/h5-6,9-17,20,30H,3-4,7-8,18-19H2,1-2H3,(H,33,34)
InChIKeyXXNSSIGAMDHIFZ-UHFFFAOYSA-N
MW514.07 g/mol
LogP7.69
Rot. Bonds7

About ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate

ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate (PubChem CID 139661303) has the molecular formula C31H32ClN3O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate
PubChem CID139661303
Molecular FormulaC31H32ClN3O2
Molecular Weight514.07 g/mol
Exact Mass513.22
IUPAC Nameethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(c3ccc(Cl)cc3)N3CCCCC3)cccc2c1Nc1ccccc1C
InChIInChI=1S/C31H32ClN3O2/c1-3-37-31(36)26-20-33-28-24(29(26)34-27-13-6-5-10-21(27)2)11-9-12-25(28)30(35-18-7-4-8-19-35)22-14-16-23(32)17-15-22/h5-6,9-17,20,30H,3-4,7-8,18-19H2,1-2H3,(H,33,34)
InChIKeyXXNSSIGAMDHIFZ-UHFFFAOYSA-N
XLogP7.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate with MolForge

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Related Compounds

Glafenine
CID 3474
Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 6-chloro-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 1643514
Ethyl 4-chlorobenzo[h]quinoline-3-carboxylate
CID 625232
Ethyl 4-Chloroquinoline-3-carboxylate
CID 268963
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
4-[2-(Dimethylamino)ethylamino]-3-benzo[h]quinolinecarboxylic acid ethyl ester
CID 709126
4-(3-Dimethylamino-propylamino)-benzo[h]quinoline-3-carboxylic acid ethyl ester
CID 1561354
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate
CID 1190554
Glafenine hydrochloride
CID 3085326

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate (CID 139661303) is ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(c3ccc(Cl)cc3)N3CCCCC3)cccc2c1Nc1ccccc1C.
What is the InChIKey of ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
The InChIKey is XXNSSIGAMDHIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O2/c1-3-37-31(36)26-20-33-28-24(29(26)34-27-13-6-5-10-21(27)2)11-9-12-25(28)30(35-18-7-4-8-19-35)22-14-16-23(32)17-15-22/h5-6,9-17,20,30H,3-4,7-8,18-19H2,1-2H3,(H,33,34).
What are the key properties of ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate?
ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate has a molecular weight of 514.07 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-chlorophenyl)-piperidin-1-ylmethyl]-4-(2-methylanilino)quinoline-3-carboxylate is sourced from PubChem (CID 139661303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).