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]-1-phenylethanamine

C30H35N5O2 — CID 69291724

IUPACN-[[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]-1-phenylethanamine
SMILESCC(NCc1ccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)nc1)c1ccccc1
InChIInChI=1S/C30H35N5O2/c1-22(25-7-3-2-4-8-25)31-17-23-12-14-29(32-18-23)36-21-24-11-13-26-20-35(16-15-34(26)19-24)30-27-9-5-6-10-28(27)37-33-30/h2-10,12,14,18,22,24,26,31H,11,13,15-17,19-21H2,1H3
InChIKeyAMBDMKMNWKKZSL-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.05
Rot. Bonds8

About 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]-1-phenylethanamine

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]-1-phenylethanamine (PubChem CID 69291724) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 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]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[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]-1-phenylethanamine
PubChem CID69291724
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC NameN-[[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]-1-phenylethanamine
SMILESCC(NCc1ccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)nc1)c1ccccc1
InChIInChI=1S/C30H35N5O2/c1-22(25-7-3-2-4-8-25)31-17-23-12-14-29(32-18-23)36-21-24-11-13-26-20-35(16-15-34(26)19-24)30-27-9-5-6-10-28(27)37-33-30/h2-10,12,14,18,22,24,26,31H,11,13,15-17,19-21H2,1H3
InChIKeyAMBDMKMNWKKZSL-UHFFFAOYSA-N
XLogP5.05
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]-1-phenylethanamine with MolForge

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Related Compounds

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-[(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
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]-3-methylpyridin-4-amine
CID 69292616
N-[[6-[[(7S,9aS)-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]-N-methylcyclohexanamine
CID 11755291
[(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
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-[[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
N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]pyridin-2-amine
CID 69290518
[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 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]-1-phenylethanamine?
The IUPAC name of 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]-1-phenylethanamine (CID 69291724) is 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]-1-phenylethanamine.
What is the SMILES notation for 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]-1-phenylethanamine?
The canonical SMILES for 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]-1-phenylethanamine is CC(NCc1ccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)nc1)c1ccccc1.
What is the InChIKey of 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]-1-phenylethanamine?
The InChIKey is AMBDMKMNWKKZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-22(25-7-3-2-4-8-25)31-17-23-12-14-29(32-18-23)36-21-24-11-13-26-20-35(16-15-34(26)19-24)30-27-9-5-6-10-28(27)37-33-30/h2-10,12,14,18,22,24,26,31H,11,13,15-17,19-21H2,1H3.
What are the key properties of 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]-1-phenylethanamine?
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]-1-phenylethanamine has a molecular weight of 497.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-phenylethanamine is sourced from PubChem (CID 69291724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).