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

C27H34N4O2 — CID 22491397

IUPACN-[[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
SMILESc1cc(CNCC2CC2)cc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C27H34N4O2/c1-2-7-26-25(6-1)27(29-33-26)31-13-12-30-17-22(10-11-23(30)18-31)19-32-24-5-3-4-21(14-24)16-28-15-20-8-9-20/h1-7,14,20,22-23,28H,8-13,15-19H2
InChIKeyVGUYYQMDOAHRPH-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.31
Rot. Bonds8

About 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

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 (PubChem CID 22491397) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID22491397
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[[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
SMILESc1cc(CNCC2CC2)cc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C27H34N4O2/c1-2-7-26-25(6-1)27(29-33-26)31-13-12-30-17-22(10-11-23(30)18-31)19-32-24-5-3-4-21(14-24)16-28-15-20-8-9-20/h1-7,14,20,22-23,28H,8-13,15-19H2
InChIKeyVGUYYQMDOAHRPH-UHFFFAOYSA-N
XLogP4.31
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
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
[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
N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]cyclopropanamine
CID 69290054
[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
[(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-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 22491366
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
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
[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
CID 18629690
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-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol
CID 67703729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(CNCC2CC2)cc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)c1.
What is the InChIKey of 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?
The InChIKey is VGUYYQMDOAHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-2-7-26-25(6-1)27(29-33-26)31-13-12-30-17-22(10-11-23(30)18-31)19-32-24-5-3-4-21(14-24)16-28-15-20-8-9-20/h1-7,14,20,22-23,28H,8-13,15-19H2.
What are the key properties of 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?
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 has a molecular weight of 446.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22491397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).