methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate

C17H16ClN5O4 — CID 123140995

IUPACmethyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CN(C(C)=O)n3ccnn3)c2nc1OC
InChIInChI=1S/C17H16ClN5O4/c1-10(24)22(23-5-4-19-21-23)9-12-7-13(18)6-11-8-14(17(25)27-3)16(26-2)20-15(11)12/h4-8H,9H2,1-3H3
InChIKeyCUALPBPJVKGRGE-UHFFFAOYSA-N
MW389.80 g/mol
LogP1.96
Rot. Bonds5

About methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate

methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate (PubChem CID 123140995) has the molecular formula C17H16ClN5O4 and a molecular weight of 389.80 g/mol. Its IUPAC name is methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate
PubChem CID123140995
Molecular FormulaC17H16ClN5O4
Molecular Weight389.80 g/mol
Exact Mass389.09
IUPAC Namemethyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CN(C(C)=O)n3ccnn3)c2nc1OC
InChIInChI=1S/C17H16ClN5O4/c1-10(24)22(23-5-4-19-21-23)9-12-7-13(18)6-11-8-14(17(25)27-3)16(26-2)20-15(11)12/h4-8H,9H2,1-3H3
InChIKeyCUALPBPJVKGRGE-UHFFFAOYSA-N
XLogP1.96
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate?
The IUPAC name of methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate (CID 123140995) is methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate?
The canonical SMILES for methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CN(C(C)=O)n3ccnn3)c2nc1OC.
What is the InChIKey of methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate?
The InChIKey is CUALPBPJVKGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4/c1-10(24)22(23-5-4-19-21-23)9-12-7-13(18)6-11-8-14(17(25)27-3)16(26-2)20-15(11)12/h4-8H,9H2,1-3H3.
What are the key properties of methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate?
methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate has a molecular weight of 389.80 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 123140995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).