(8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

C17H29N5O — CID 99832282

IUPAC(8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESC=CCCC[C@@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@H]1C
InChIInChI=1S/C17H29N5O/c1-6-7-8-9-13(4)18-17(23)21-10-11-22-15(12(2)3)19-20-16(22)14(21)5/h6,12-14H,1,7-11H2,2-5H3,(H,18,23)/t13-,14-/m1/s1
InChIKeySUJHLGHGAOQYMS-ZIAGYGMSSA-N
MW319.45 g/mol
LogP3.23
Rot. Bonds6

About (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide

(8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (PubChem CID 99832282) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
PubChem CID99832282
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
SMILESC=CCCC[C@@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@H]1C
InChIInChI=1S/C17H29N5O/c1-6-7-8-9-13(4)18-17(23)21-10-11-22-15(12(2)3)19-20-16(22)14(21)5/h6,12-14H,1,7-11H2,2-5H3,(H,18,23)/t13-,14-/m1/s1
InChIKeySUJHLGHGAOQYMS-ZIAGYGMSSA-N
XLogP3.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The IUPAC name of (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide (CID 99832282) is (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The canonical SMILES for (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is C=CCCC[C@@H](C)NC(=O)N1CCn2c(C(C)C)nnc2[C@H]1C.
What is the InChIKey of (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
The InChIKey is SUJHLGHGAOQYMS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H29N5O/c1-6-7-8-9-13(4)18-17(23)21-10-11-22-15(12(2)3)19-20-16(22)14(21)5/h6,12-14H,1,7-11H2,2-5H3,(H,18,23)/t13-,14-/m1/s1.
What are the key properties of (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide?
(8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-N-[(2R)-hept-6-en-2-yl]-8-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide is sourced from PubChem (CID 99832282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).