2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol

C16H22Br2N2O — CID 107740382

IUPAC2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
SMILESCC1CN2CCCCC2CN1Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H22Br2N2O/c1-11-8-19-5-3-2-4-13(19)10-20(11)9-12-6-14(17)16(21)15(18)7-12/h6-7,11,13,21H,2-5,8-10H2,1H3
InChIKeyXVCHSGHGCWLULZ-UHFFFAOYSA-N
MW418.17 g/mol
LogP3.98
Rot. Bonds2

About 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol

2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol (PubChem CID 107740382) has the molecular formula C16H22Br2N2O and a molecular weight of 418.17 g/mol. Its IUPAC name is 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
PubChem CID107740382
Molecular FormulaC16H22Br2N2O
Molecular Weight418.17 g/mol
Exact Mass416.01
IUPAC Name2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
SMILESCC1CN2CCCCC2CN1Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H22Br2N2O/c1-11-8-19-5-3-2-4-13(19)10-20(11)9-12-6-14(17)16(21)15(18)7-12/h6-7,11,13,21H,2-5,8-10H2,1H3
InChIKeyXVCHSGHGCWLULZ-UHFFFAOYSA-N
XLogP3.98
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575
2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 82982960
2,6-dibromo-4-[(2-methylpyrrolidin-1-yl)methyl]phenol
CID 107740241
[4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]-2-pyridinyl]methanamine
CID 79930626
[3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79924895
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
(3R)-2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211255
2-[(4-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930322
(3S,8aS)-2-[(3-methoxyphenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92604019
(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792187

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol (CID 107740382) is 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol is CC1CN2CCCCC2CN1Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol?
The InChIKey is XVCHSGHGCWLULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2N2O/c1-11-8-19-5-3-2-4-13(19)10-20(11)9-12-6-14(17)16(21)15(18)7-12/h6-7,11,13,21H,2-5,8-10H2,1H3.
What are the key properties of 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol?
2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol has a molecular weight of 418.17 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol is sourced from PubChem (CID 107740382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).