N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide

C14H19ClN4O — CID 56750459

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide
SMILESCN1CCN2C[C@@H](NC(=O)c3ccnc(Cl)c3)C[C@H]2C1
InChIInChI=1S/C14H19ClN4O/c1-18-4-5-19-8-11(7-12(19)9-18)17-14(20)10-2-3-16-13(15)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyUUMXWOXHZPEITQ-RYUDHWBXSA-N
MW294.79 g/mol
LogP0.85
Rot. Bonds2

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide (PubChem CID 56750459) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide
PubChem CID56750459
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide
SMILESCN1CCN2C[C@@H](NC(=O)c3ccnc(Cl)c3)C[C@H]2C1
InChIInChI=1S/C14H19ClN4O/c1-18-4-5-19-8-11(7-12(19)9-18)17-14(20)10-2-3-16-13(15)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyUUMXWOXHZPEITQ-RYUDHWBXSA-N
XLogP0.85
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide (CID 56750459) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide is CN1CCN2C[C@@H](NC(=O)c3ccnc(Cl)c3)C[C@H]2C1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide?
The InChIKey is UUMXWOXHZPEITQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-18-4-5-19-8-11(7-12(19)9-18)17-14(20)10-2-3-16-13(15)6-10/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,17,20)/t11-,12-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide has a molecular weight of 294.79 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 56750459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).