ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C83H99Cl3N12O13S — CID 158084777

IUPACethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C29H35ClN4O5.C28H32Cl2N4O4.C26H32N4O4S/c1-5-38-29(36)25-26(23-19-21(30)9-12-24(23)31-27(25)39-18-6-13-32(2)3)33-14-16-34(17-15-33)28(35)20-7-10-22(37-4)11-8-20;1-4-37-28(36)24-25(20-8-5-6-9-23(20)31-26(24)38-17-7-12-32(2)3)33-13-15-34(16-14-33)27(35)19-10-11-21(29)22(30)18-19;1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-18-35-21)19-9-5-6-10-20(19)27-24(22)34-17-8-12-28(2)3/h7-12,19H,5-6,13-18H2,1-4H3;5-6,8-11,18H,4,7,12-17H2,1-3H3;5-7,9-11,18H,4,8,12-17H2,1-3H3
InChIKeyFNJMEQJWFNABIP-UHFFFAOYSA-N
MW1611.20 g/mol
LogP13.14
Rot. Bonds28

About ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 158084777) has the molecular formula C83H99Cl3N12O13S and a molecular weight of 1611.20 g/mol. Its IUPAC name is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID158084777
Molecular FormulaC83H99Cl3N12O13S
Molecular Weight1611.20 g/mol
Exact Mass1608.62
IUPAC Nameethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C29H35ClN4O5.C28H32Cl2N4O4.C26H32N4O4S/c1-5-38-29(36)25-26(23-19-21(30)9-12-24(23)31-27(25)39-18-6-13-32(2)3)33-14-16-34(17-15-33)28(35)20-7-10-22(37-4)11-8-20;1-4-37-28(36)24-25(20-8-5-6-9-23(20)31-26(24)38-17-7-12-32(2)3)33-13-15-34(16-14-33)27(35)19-10-11-21(29)22(30)18-19;1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-18-35-21)19-9-5-6-10-20(19)27-24(22)34-17-8-12-28(2)3/h7-12,19H,5-6,13-18H2,1-4H3;5-6,8-11,18H,4,7,12-17H2,1-3H3;5-7,9-11,18H,4,8,12-17H2,1-3H3
InChIKeyFNJMEQJWFNABIP-UHFFFAOYSA-N
XLogP13.14
TPSA234.86 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001611.20
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 158084777) is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is FNJMEQJWFNABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O5.C28H32Cl2N4O4.C26H32N4O4S/c1-5-38-29(36)25-26(23-19-21(30)9-12-24(23)31-27(25)39-18-6-13-32(2)3)33-14-16-34(17-15-33)28(35)20-7-10-22(37-4)11-8-20;1-4-37-28(36)24-25(20-8-5-6-9-23(20)31-26(24)38-17-7-12-32(2)3)33-13-15-34(16-14-33)27(35)19-10-11-21(29)22(30)18-19;1-4-33-26(32)22-23(29-13-15-30(16-14-29)25(31)21-11-7-18-35-21)19-9-5-6-10-20(19)27-24(22)34-17-8-12-28(2)3/h7-12,19H,5-6,13-18H2,1-4H3;5-6,8-11,18H,4,7,12-17H2,1-3H3;5-7,9-11,18H,4,8,12-17H2,1-3H3.
What are the key properties of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1611.20 g/mol, XLogP of 13.14, 28 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]quinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 158084777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).