(8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C14H19BrN4O — CID 99822598

IUPAC(8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1nc(NC(=O)N2CCN3CCC[C@H]3C2)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-10-12(15)4-5-13(16-10)17-14(20)19-8-7-18-6-2-3-11(18)9-19/h4-5,11H,2-3,6-9H2,1H3,(H,16,17,20)/t11-/m0/s1
InChIKeyGIZPIFSPJQWDTL-NSHDSACASA-N
MW339.24 g/mol
LogP2.46
Rot. Bonds1

About (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 99822598) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID99822598
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name(8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCc1nc(NC(=O)N2CCN3CCC[C@H]3C2)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-10-12(15)4-5-13(16-10)17-14(20)19-8-7-18-6-2-3-11(18)9-19/h4-5,11H,2-3,6-9H2,1H3,(H,16,17,20)/t11-/m0/s1
InChIKeyGIZPIFSPJQWDTL-NSHDSACASA-N
XLogP2.46
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 99822598) is (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is Cc1nc(NC(=O)N2CCN3CCC[C@H]3C2)ccc1Br.
What is the InChIKey of (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is GIZPIFSPJQWDTL-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-10-12(15)4-5-13(16-10)17-14(20)19-8-7-18-6-2-3-11(18)9-19/h4-5,11H,2-3,6-9H2,1H3,(H,16,17,20)/t11-/m0/s1.
What are the key properties of (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 339.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-N-(5-bromo-6-methyl-2-pyridinyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 99822598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).