3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid

C17H23N7O4 — CID 163221928

IUPAC3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O)n3)nn2)CC1
InChIInChI=1S/C17H23N7O4/c1-17(2,3)28-16(27)23-6-4-10(5-7-23)24-9-12(21-22-24)11-8-19-14(18)13(20-11)15(25)26/h8-10H,4-7H2,1-3H3,(H2,18,19)(H,25,26)
InChIKeyCOTRHMGLOOIZAP-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.59
Rot. Bonds3

About 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid

3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid (PubChem CID 163221928) has the molecular formula C17H23N7O4 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
PubChem CID163221928
Molecular FormulaC17H23N7O4
Molecular Weight389.42 g/mol
Exact Mass389.18
IUPAC Name3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O)n3)nn2)CC1
InChIInChI=1S/C17H23N7O4/c1-17(2,3)28-16(27)23-6-4-10(5-7-23)24-9-12(21-22-24)11-8-19-14(18)13(20-11)15(25)26/h8-10H,4-7H2,1-3H3,(H2,18,19)(H,25,26)
InChIKeyCOTRHMGLOOIZAP-UHFFFAOYSA-N
XLogP1.59
TPSA149.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
CID 67388898
tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
CID 73013691
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
tert-butyl 4-[4-(5-aminopyrazin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 139409469
tert-butyl 4-(2-aminopurin-9-yl)piperidine-1-carboxylate
CID 11381565
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 3-(4-formyltriazol-1-yl)pyrrolidine-1-carboxylate
CID 121208717
tert-butyl 4-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]triazol-1-yl]piperidine-1-carboxylate
CID 164553855

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid (CID 163221928) is 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)O)n3)nn2)CC1.
What is the InChIKey of 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid?
The InChIKey is COTRHMGLOOIZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O4/c1-17(2,3)28-16(27)23-6-4-10(5-7-23)24-9-12(21-22-24)11-8-19-14(18)13(20-11)15(25)26/h8-10H,4-7H2,1-3H3,(H2,18,19)(H,25,26).
What are the key properties of 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid?
3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 163221928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).