1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol

C27H34N4O4 — CID 22491372

IUPAC1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol
SMILESOC1CN(Cc2cccc(OCC3CCC4CN(c5noc6ccccc56)CCN4C3)c2)CC1O
InChIInChI=1S/C27H34N4O4/c32-24-16-29(17-25(24)33)13-19-4-3-5-22(12-19)34-18-20-8-9-21-15-31(11-10-30(21)14-20)27-23-6-1-2-7-26(23)35-28-27/h1-7,12,20-21,24-25,32-33H,8-11,13-18H2
InChIKeyFHXDLIVBWJWSBH-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.34
Rot. Bonds6

About 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol

1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol (PubChem CID 22491372) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol
PubChem CID22491372
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol
SMILESOC1CN(Cc2cccc(OCC3CCC4CN(c5noc6ccccc56)CCN4C3)c2)CC1O
InChIInChI=1S/C27H34N4O4/c32-24-16-29(17-25(24)33)13-19-4-3-5-22(12-19)34-18-20-8-9-21-15-31(11-10-30(21)14-20)27-23-6-1-2-7-26(23)35-28-27/h1-7,12,20-21,24-25,32-33H,8-11,13-18H2
InChIKeyFHXDLIVBWJWSBH-UHFFFAOYSA-N
XLogP2.34
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol with MolForge

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Related Compounds

[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol
CID 22491362
N-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]-1-cyclopropylmethanamine
CID 22491397
3-[(7R,9aS)-7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-4-fluoro-1,2-benzoxazole
CID 22972822
[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
3-[(7R,9aR)-7-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677532
3-[(7R,9aR)-7-[[5-(piperidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677536
3-[(7R,9aR)-7-[[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677496
[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol
CID 22491422
[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 22491366
[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 57021051
2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile
CID 18628992
[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
CID 18629690

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol (CID 22491372) is 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol is OC1CN(Cc2cccc(OCC3CCC4CN(c5noc6ccccc56)CCN4C3)c2)CC1O.
What is the InChIKey of 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol?
The InChIKey is FHXDLIVBWJWSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c32-24-16-29(17-25(24)33)13-19-4-3-5-22(12-19)34-18-20-8-9-21-15-31(11-10-30(21)14-20)27-23-6-1-2-7-26(23)35-28-27/h1-7,12,20-21,24-25,32-33H,8-11,13-18H2.
What are the key properties of 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol?
1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol has a molecular weight of 478.59 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 22491372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).