methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate

C20H27N5O3 — CID 133489015

IUPACmethyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCCC(c3nnc4n3CCCCC4)C2)nc1OC
InChIInChI=1S/C20H27N5O3/c1-27-19-15(20(26)28-2)9-10-16(21-19)24-11-6-7-14(13-24)18-23-22-17-8-4-3-5-12-25(17)18/h9-10,14H,3-8,11-13H2,1-2H3
InChIKeyPJAZCROFOUPIKT-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate

methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 133489015) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate
PubChem CID133489015
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCCC(c3nnc4n3CCCCC4)C2)nc1OC
InChIInChI=1S/C20H27N5O3/c1-27-19-15(20(26)28-2)9-10-16(21-19)24-11-6-7-14(13-24)18-23-22-17-8-4-3-5-12-25(17)18/h9-10,14H,3-8,11-13H2,1-2H3
InChIKeyPJAZCROFOUPIKT-UHFFFAOYSA-N
XLogP2.58
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
N-phenyl-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridazine-3-carboxamide
CID 133313626
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
(2-fluoro-4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55555717
1-(6-methoxy-5-methoxycarbonyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 122058782
methyl 2-methoxy-6-(2-methylpyrrolidin-1-yl)pyridine-3-carboxylate
CID 133491968
2-methoxy-6-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 154800956
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate (CID 133489015) is methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCCC(c3nnc4n3CCCCC4)C2)nc1OC.
What is the InChIKey of methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is PJAZCROFOUPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-27-19-15(20(26)28-2)9-10-16(21-19)24-11-6-7-14(13-24)18-23-22-17-8-4-3-5-12-25(17)18/h9-10,14H,3-8,11-13H2,1-2H3.
What are the key properties of methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate?
methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133489015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).