(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate

C84H99Cl4N13O13 — CID 158091670

IUPAC(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C30H38N4O5.C29H34Cl2N4O4.C25H27Cl2N5O4/c1-6-38-30(36)26-27(24-20-21(2)8-13-25(24)31-28(26)39-19-7-14-32(3)4)33-15-17-34(18-16-33)29(35)22-9-11-23(37-5)12-10-22;1-5-38-29(37)25-26(21-17-19(2)7-10-24(21)32-27(25)39-16-6-11-33(3)4)34-12-14-35(15-13-34)28(36)20-8-9-22(30)23(31)18-20;1-29(2)10-5-15-36-24-23(32(34)35)22(18-6-3-4-7-21(18)28-24)30-11-13-31(14-12-30)25(33)17-8-9-19(26)20(27)16-17/h8-13,20H,6-7,14-19H2,1-5H3;7-10,17-18H,5-6,11-16H2,1-4H3;3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyFOEGBTKQPXKTCA-UHFFFAOYSA-N
MW1640.61 g/mol
LogP14.08
Rot. Bonds27

About (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate

(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 158091670) has the molecular formula C84H99Cl4N13O13 and a molecular weight of 1640.61 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID158091670
Molecular FormulaC84H99Cl4N13O13
Molecular Weight1640.61 g/mol
Exact Mass1637.62
IUPAC Name(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C30H38N4O5.C29H34Cl2N4O4.C25H27Cl2N5O4/c1-6-38-30(36)26-27(24-20-21(2)8-13-25(24)31-28(26)39-19-7-14-32(3)4)33-15-17-34(18-16-33)29(35)22-9-11-23(37-5)12-10-22;1-5-38-29(37)25-26(21-17-19(2)7-10-24(21)32-27(25)39-16-6-11-33(3)4)34-12-14-35(15-13-34)28(36)20-8-9-22(30)23(31)18-20;1-29(2)10-5-15-36-24-23(32(34)35)22(18-6-3-4-7-21(18)28-24)30-11-13-31(14-12-30)25(33)17-8-9-19(26)20(27)16-17/h8-13,20H,6-7,14-19H2,1-5H3;7-10,17-18H,5-6,11-16H2,1-4H3;3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyFOEGBTKQPXKTCA-UHFFFAOYSA-N
XLogP14.08
TPSA251.70 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001640.61
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate (CID 158091670) is (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.CCOC(=O)c1c(OCCCN(C)C)nc2ccc(C)cc2c1N1CCN(C(=O)c2ccc(OC)cc2)CC1.CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is FOEGBTKQPXKTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5.C29H34Cl2N4O4.C25H27Cl2N5O4/c1-6-38-30(36)26-27(24-20-21(2)8-13-25(24)31-28(26)39-19-7-14-32(3)4)33-15-17-34(18-16-33)29(35)22-9-11-23(37-5)12-10-22;1-5-38-29(37)25-26(21-17-19(2)7-10-24(21)32-27(25)39-16-6-11-33(3)4)34-12-14-35(15-13-34)28(36)20-8-9-22(30)23(31)18-20;1-29(2)10-5-15-36-24-23(32(34)35)22(18-6-3-4-7-21(18)28-24)30-11-13-31(14-12-30)25(33)17-8-9-19(26)20(27)16-17/h8-13,20H,6-7,14-19H2,1-5H3;7-10,17-18H,5-6,11-16H2,1-4H3;3-4,6-9,16H,5,10-15H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate?
(3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 1640.61 g/mol, XLogP of 14.08, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]methanone;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(dimethylamino)propoxy]-6-methylquinoline-3-carboxylate;ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 158091670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).