trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C19H27N5O3 — CID 138719628

IUPACtrans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CCN)nc2C)C1
InChIInChI=1S/C19H27N5O3/c1-12-17(27-14-6-4-5-13(11-14)19(25)26-3)8-7-15(21-12)18-16(9-10-20)24(2)23-22-18/h7-8,13-14H,4-6,9-11,20H2,1-3H3/t13-,14-/m0/s1
InChIKeyYZTTVSZWISOARO-KBPBESRZSA-N
MW373.46 g/mol
LogP1.80
Rot. Bonds6

About trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 138719628) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID138719628
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Nametrans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CCN)nc2C)C1
InChIInChI=1S/C19H27N5O3/c1-12-17(27-14-6-4-5-13(11-14)19(25)26-3)8-7-15(21-12)18-16(9-10-20)24(2)23-22-18/h7-8,13-14H,4-6,9-11,20H2,1-3H3/t13-,14-/m0/s1
InChIKeyYZTTVSZWISOARO-KBPBESRZSA-N
XLogP1.80
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(6-propylpyrazin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155678564
trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 151815688
2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175057348
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
trans-(1S,3S)-3-[[6-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158580379
trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155678547
trans-(1S,3S)-3-[[6-(5-amino-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166666148
trans-methyl (1S,3S)-3-[[6-[5-[(5-benzyl-2-imino-1,3,4-oxadiazol-3-yl)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668062
trans-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 168931759
trans-methyl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[5-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]cyclobutyl]-1,2,4-oxadiazol-3-yl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668026

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 138719628) is trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3CCN)nc2C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is YZTTVSZWISOARO-KBPBESRZSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-12-17(27-14-6-4-5-13(11-14)19(25)26-3)8-7-15(21-12)18-16(9-10-20)24(2)23-22-18/h7-8,13-14H,4-6,9-11,20H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 138719628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).