(9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

C14H19BrN4O — CID 97352884

IUPAC(9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C14H19BrN4O/c15-11-4-5-13(16-9-11)17-14(20)19-8-7-18-6-2-1-3-12(18)10-19/h4-5,9,12H,1-3,6-8,10H2,(H,16,17,20)/t12-/m0/s1
InChIKeyXRFKDEYYQKLOFU-LBPRGKRZSA-N
MW339.24 g/mol
LogP2.55
Rot. Bonds1

About (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

(9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide (PubChem CID 97352884) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
PubChem CID97352884
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name(9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C14H19BrN4O/c15-11-4-5-13(16-9-11)17-14(20)19-8-7-18-6-2-1-3-12(18)10-19/h4-5,9,12H,1-3,6-8,10H2,(H,16,17,20)/t12-/m0/s1
InChIKeyXRFKDEYYQKLOFU-LBPRGKRZSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185073
N-(5-bromo-2-pyridinyl)-4-ethylpiperazine-1-carboxamide
CID 127586556
N-(5-bromo-2-pyridinyl)-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99593327
N-(5-bromo-2-pyridinyl)-1-(piperidine-2-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119856404
2-[1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61009845
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(3,5-dibromophenyl)methanone
CID 103908312
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441331
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316
tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318
N-(5-bromo-2-pyridinyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 47130960
N-(5-bromo-2-pyridinyl)-4-oxo-4-pyrrolidin-1-ylbut-2-enamide
CID 140720494

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide (CID 97352884) is (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide is O=C(Nc1ccc(Br)cn1)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The InChIKey is XRFKDEYYQKLOFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN4O/c15-11-4-5-13(16-9-11)17-14(20)19-8-7-18-6-2-1-3-12(18)10-19/h4-5,9,12H,1-3,6-8,10H2,(H,16,17,20)/t12-/m0/s1.
What are the key properties of (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
(9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide has a molecular weight of 339.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-(5-bromo-2-pyridinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 97352884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).