[(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone

C17H23ClN2O2 — CID 139307701

IUPAC[(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN3C[C@@H](C)CC[C@@H]3C2)c1Cl
InChIInChI=1S/C17H23ClN2O2/c1-12-6-7-13-11-20(9-8-19(13)10-12)17(21)14-4-3-5-15(22-2)16(14)18/h3-5,12-13H,6-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyJJRXGXTZTCLTHZ-QWHCGFSZSA-N
MW322.84 g/mol
LogP2.90
Rot. Bonds2

About [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone

[(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone (PubChem CID 139307701) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
PubChem CID139307701
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name[(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN3C[C@@H](C)CC[C@@H]3C2)c1Cl
InChIInChI=1S/C17H23ClN2O2/c1-12-6-7-13-11-20(9-8-19(13)10-12)17(21)14-4-3-5-15(22-2)16(14)18/h3-5,12-13H,6-11H2,1-2H3/t12-,13+/m0/s1
InChIKeyJJRXGXTZTCLTHZ-QWHCGFSZSA-N
XLogP2.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
The IUPAC name of [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone (CID 139307701) is [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone.
What is the SMILES notation for [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
The canonical SMILES for [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN3C[C@@H](C)CC[C@@H]3C2)c1Cl.
What is the InChIKey of [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
The InChIKey is JJRXGXTZTCLTHZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-12-6-7-13-11-20(9-8-19(13)10-12)17(21)14-4-3-5-15(22-2)16(14)18/h3-5,12-13H,6-11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone?
[(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone has a molecular weight of 322.84 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9aR)-7-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 139307701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).