[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol

C23H26ClN3O3 — CID 22972874

IUPAC[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol
SMILESOCc1cc(OC[C@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)ccc1Cl
InChIInChI=1S/C23H26ClN3O3/c24-21-8-7-19(11-17(21)14-28)29-15-16-5-6-18-13-27(10-9-26(18)12-16)23-20-3-1-2-4-22(20)30-25-23/h1-4,7-8,11,16,18,28H,5-6,9-10,12-15H2/t16-,18-/m0/s1
InChIKeySAWFVHGGBQKVOG-WMZOPIPTSA-N
MW427.93 g/mol
LogP3.95
Rot. Bonds5

About [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol

[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol (PubChem CID 22972874) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol.

Molecular Properties

Compound Name[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol
PubChem CID22972874
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol
SMILESOCc1cc(OC[C@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)ccc1Cl
InChIInChI=1S/C23H26ClN3O3/c24-21-8-7-19(11-17(21)14-28)29-15-16-5-6-18-13-27(10-9-26(18)12-16)23-20-3-1-2-4-22(20)30-25-23/h1-4,7-8,11,16,18,28H,5-6,9-10,12-15H2/t16-,18-/m0/s1
InChIKeySAWFVHGGBQKVOG-WMZOPIPTSA-N
XLogP3.95
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol with MolForge

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Related Compounds

5-Fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 9825706
4-Fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 9847280
3-[(7R,9aS)-7-[[3-(morpholin-4-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
CID 9891334
1-[[3-[[2-(5-Fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]azetidin-3-ol
CID 9934245
1-[[3-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]azetidin-3-ol
CID 12972709
7-Fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 22491356
5-Fluoro-3-[7-[[3-(morpholin-4-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 22491373
3-[7-[[3-(3-Azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
CID 22491378
6,7-Difluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 22491388
6-Fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 22491424
[3-[[2-(5-Fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol
CID 22491435
[3-[[2-(5-Fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl methanesulfonate
CID 22491436

Frequently Asked Questions

What is the IUPAC name of [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol?
The IUPAC name of [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol (CID 22972874) is [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol.
What is the SMILES notation for [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol?
The canonical SMILES for [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol is OCc1cc(OC[C@H]2CC[C@H]3CN(c4noc5ccccc45)CCN3C2)ccc1Cl.
What is the InChIKey of [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol?
The InChIKey is SAWFVHGGBQKVOG-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c24-21-8-7-19(11-17(21)14-28)29-15-16-5-6-18-13-27(10-9-26(18)12-16)23-20-3-1-2-4-22(20)30-25-23/h1-4,7-8,11,16,18,28H,5-6,9-10,12-15H2/t16-,18-/m0/s1.
What are the key properties of [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol?
[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol has a molecular weight of 427.93 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol is sourced from PubChem (CID 22972874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).