1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone

C19H27ClN4O — CID 59463575

IUPAC1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
SMILESCC1CCC[C@H]2CN(C(=O)CN3CCc4nc(Cl)ccc4C3)CCN12
InChIInChI=1S/C19H27ClN4O/c1-14-3-2-4-16-12-23(9-10-24(14)16)19(25)13-22-8-7-17-15(11-22)5-6-18(20)21-17/h5-6,14,16H,2-4,7-13H2,1H3/t14?,16-/m0/s1
InChIKeyCSDVXOWLEWIFDZ-WMCAAGNKSA-N
MW362.91 g/mol
LogP2.18
Rot. Bonds2

About 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone

1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone (PubChem CID 59463575) has the molecular formula C19H27ClN4O and a molecular weight of 362.91 g/mol. Its IUPAC name is 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone.

Molecular Properties

Compound Name1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
PubChem CID59463575
Molecular FormulaC19H27ClN4O
Molecular Weight362.91 g/mol
Exact Mass362.19
IUPAC Name1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone
SMILESCC1CCC[C@H]2CN(C(=O)CN3CCc4nc(Cl)ccc4C3)CCN12
InChIInChI=1S/C19H27ClN4O/c1-14-3-2-4-16-12-23(9-10-24(14)16)19(25)13-22-8-7-17-15(11-22)5-6-18(20)21-17/h5-6,14,16H,2-4,7-13H2,1H3/t14?,16-/m0/s1
InChIKeyCSDVXOWLEWIFDZ-WMCAAGNKSA-N
XLogP2.18
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
The IUPAC name of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone (CID 59463575) is 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone.
What is the SMILES notation for 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
The canonical SMILES for 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone is CC1CCC[C@H]2CN(C(=O)CN3CCc4nc(Cl)ccc4C3)CCN12.
What is the InChIKey of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
The InChIKey is CSDVXOWLEWIFDZ-WMCAAGNKSA-N. The full InChI is InChI=1S/C19H27ClN4O/c1-14-3-2-4-16-12-23(9-10-24(14)16)19(25)13-22-8-7-17-15(11-22)5-6-18(20)21-17/h5-6,14,16H,2-4,7-13H2,1H3/t14?,16-/m0/s1.
What are the key properties of 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone?
1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone has a molecular weight of 362.91 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethanone is sourced from PubChem (CID 59463575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).