ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate

C27H30N4O6 — CID 10505758

IUPACethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCCn2cncn2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30N4O6/c1-6-37-27(32)26-19(8-7-11-31-16-28-15-29-31)30-20-14-24(36-5)23(35-4)13-18(20)25(26)17-9-10-21(33-2)22(12-17)34-3/h9-10,12-16H,6-8,11H2,1-5H3
InChIKeyIQXVFYQPYWMOKK-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.34
Rot. Bonds11

About ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate

ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate (PubChem CID 10505758) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate
PubChem CID10505758
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Nameethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CCCn2cncn2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H30N4O6/c1-6-37-27(32)26-19(8-7-11-31-16-28-15-29-31)30-20-14-24(36-5)23(35-4)13-18(20)25(26)17-9-10-21(33-2)22(12-17)34-3/h9-10,12-16H,6-8,11H2,1-5H3
InChIKeyIQXVFYQPYWMOKK-UHFFFAOYSA-N
XLogP4.34
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-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 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate (CID 10505758) is ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate is CCOC(=O)c1c(CCCn2cncn2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate?
The InChIKey is IQXVFYQPYWMOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-6-37-27(32)26-19(8-7-11-31-16-28-15-29-31)30-20-14-24(36-5)23(35-4)13-18(20)25(26)17-9-10-21(33-2)22(12-17)34-3/h9-10,12-16H,6-8,11H2,1-5H3.
What are the key properties of ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate?
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[3-(1,2,4-triazol-1-yl)propyl]quinoline-3-carboxylate is sourced from PubChem (CID 10505758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).