[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol

C15H21N3O3 — CID 79918815

IUPAC[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCN3CCCCC3C2)c(CO)c1
InChIInChI=1S/C15H21N3O3/c19-11-12-9-13(18(20)21)4-5-15(12)17-8-7-16-6-2-1-3-14(16)10-17/h4-5,9,14,19H,1-3,6-8,10-11H2
InChIKeyGHSMDUWJASULKE-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.76
Rot. Bonds3

About [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol

[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol (PubChem CID 79918815) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
PubChem CID79918815
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCN3CCCCC3C2)c(CO)c1
InChIInChI=1S/C15H21N3O3/c19-11-12-9-13(18(20)21)4-5-15(12)17-8-7-16-6-2-1-3-14(16)10-17/h4-5,9,14,19H,1-3,6-8,10-11H2
InChIKeyGHSMDUWJASULKE-UHFFFAOYSA-N
XLogP1.76
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methanol
CID 79934838
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-pyridinyl]methanol
CID 105066917
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525

Frequently Asked Questions

What is the IUPAC name of [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol (CID 79918815) is [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol is O=[N+]([O-])c1ccc(N2CCN3CCCCC3C2)c(CO)c1.
What is the InChIKey of [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol?
The InChIKey is GHSMDUWJASULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-11-12-9-13(18(20)21)4-5-15(12)17-8-7-16-6-2-1-3-14(16)10-17/h4-5,9,14,19H,1-3,6-8,10-11H2.
What are the key properties of [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol?
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol has a molecular weight of 291.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol is sourced from PubChem (CID 79918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).