ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate

C27H30N4O6 — CID 22097591

IUPACethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cn2cnnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C27H30N4O6/c1-7-36-27(32)26-20(13-31-14-28-29-15-31)30-19-12-24(35-6)23(34-5)11-18(19)25(26)17-8-9-21(37-16(2)3)22(10-17)33-4/h8-12,14-16H,7,13H2,1-6H3
InChIKeyDFQKYAWXBOFKEB-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.53
Rot. Bonds10

About ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate

ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate (PubChem CID 22097591) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate
PubChem CID22097591
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Nameethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(Cn2cnnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C27H30N4O6/c1-7-36-27(32)26-20(13-31-14-28-29-15-31)30-19-12-24(35-6)23(34-5)11-18(19)25(26)17-8-9-21(37-16(2)3)22(10-17)33-4/h8-12,14-16H,7,13H2,1-6H3
InChIKeyDFQKYAWXBOFKEB-UHFFFAOYSA-N
XLogP4.53
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate (CID 22097591) is ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate is CCOC(=O)c1c(Cn2cnnc2)nc2cc(OC)c(OC)cc2c1-c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate?
The InChIKey is DFQKYAWXBOFKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-7-36-27(32)26-20(13-31-14-28-29-15-31)30-19-12-24(35-6)23(34-5)11-18(19)25(26)17-8-9-21(37-16(2)3)22(10-17)33-4/h8-12,14-16H,7,13H2,1-6H3.
What are the key properties of ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate?
ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethoxy-4-(3-methoxy-4-propan-2-yloxyphenyl)-2-(1,2,4-triazol-4-ylmethyl)quinoline-3-carboxylate is sourced from PubChem (CID 22097591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).