trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate

C19H25N5O4 — CID 168931815

IUPACtrans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3nnn(C)c3CO)nc2C2CC2)C1
InChIInChI=1S/C19H25N5O4/c1-24-15(10-25)17(22-23-24)14-9-20-18(16(21-14)11-6-7-11)28-13-5-3-4-12(8-13)19(26)27-2/h9,11-13,25H,3-8,10H2,1-2H3/t12-,13-/m0/s1
InChIKeyHCUDQLBWPUZTIT-STQMWFEESA-N
MW387.44 g/mol
LogP1.75
Rot. Bonds6

About trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 168931815) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate
PubChem CID168931815
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Nametrans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3nnn(C)c3CO)nc2C2CC2)C1
InChIInChI=1S/C19H25N5O4/c1-24-15(10-25)17(22-23-24)14-9-20-18(16(21-14)11-6-7-11)28-13-5-3-4-12(8-13)19(26)27-2/h9,11-13,25H,3-8,10H2,1-2H3/t12-,13-/m0/s1
InChIKeyHCUDQLBWPUZTIT-STQMWFEESA-N
XLogP1.75
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate (CID 168931815) is trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ncc(-c3nnn(C)c3CO)nc2C2CC2)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate?
The InChIKey is HCUDQLBWPUZTIT-STQMWFEESA-N. The full InChI is InChI=1S/C19H25N5O4/c1-24-15(10-25)17(22-23-24)14-9-20-18(16(21-14)11-6-7-11)28-13-5-3-4-12(8-13)19(26)27-2/h9,11-13,25H,3-8,10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[3-cyclopropyl-5-[5-(hydroxymethyl)-1-methyltriazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 168931815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).