ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine

C42H43ClI2N4O6 — CID 91476498

IUPACethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine
SMILESCCOC(=O)c1cnc2ccc(I)cc2c1Cl.CCOC(=O)c1cnc2ccc(I)cc2c1N(C)Cc1ccc(OC)cc1.CNCc1ccc(OC)cc1
InChIInChI=1S/C21H21IN2O3.C12H9ClINO2.C9H13NO/c1-4-27-21(25)18-12-23-19-10-7-15(22)11-17(19)20(18)24(2)13-14-5-8-16(26-3)9-6-14;1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13;1-10-7-8-3-5-9(11-2)6-4-8/h5-12H,4,13H2,1-3H3;3-6H,2H2,1H3;3-6,10H,7H2,1-2H3
InChIKeyDGJDFHXHCZFTNN-UHFFFAOYSA-N
MW989.09 g/mol
LogP9.75
Rot. Bonds11

About ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine

ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine (PubChem CID 91476498) has the molecular formula C42H43ClI2N4O6 and a molecular weight of 989.09 g/mol. Its IUPAC name is ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Nameethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine
PubChem CID91476498
Molecular FormulaC42H43ClI2N4O6
Molecular Weight989.09 g/mol
Exact Mass988.10
IUPAC Nameethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine
SMILESCCOC(=O)c1cnc2ccc(I)cc2c1Cl.CCOC(=O)c1cnc2ccc(I)cc2c1N(C)Cc1ccc(OC)cc1.CNCc1ccc(OC)cc1
InChIInChI=1S/C21H21IN2O3.C12H9ClINO2.C9H13NO/c1-4-27-21(25)18-12-23-19-10-7-15(22)11-17(19)20(18)24(2)13-14-5-8-16(26-3)9-6-14;1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13;1-10-7-8-3-5-9(11-2)6-4-8/h5-12H,4,13H2,1-3H3;3-6H,2H2,1H3;3-6,10H,7H2,1-2H3
InChIKeyDGJDFHXHCZFTNN-UHFFFAOYSA-N
XLogP9.75
TPSA112.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.09
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine 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 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine (CID 91476498) is ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine is CCOC(=O)c1cnc2ccc(I)cc2c1Cl.CCOC(=O)c1cnc2ccc(I)cc2c1N(C)Cc1ccc(OC)cc1.CNCc1ccc(OC)cc1.
What is the InChIKey of ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine?
The InChIKey is DGJDFHXHCZFTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O3.C12H9ClINO2.C9H13NO/c1-4-27-21(25)18-12-23-19-10-7-15(22)11-17(19)20(18)24(2)13-14-5-8-16(26-3)9-6-14;1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13;1-10-7-8-3-5-9(11-2)6-4-8/h5-12H,4,13H2,1-3H3;3-6H,2H2,1H3;3-6,10H,7H2,1-2H3.
What are the key properties of ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine?
ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine has a molecular weight of 989.09 g/mol, XLogP of 9.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-6-iodoquinoline-3-carboxylate;ethyl 6-iodo-4-[(4-methoxyphenyl)methyl-methylamino]quinoline-3-carboxylate;1-(4-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 91476498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).