3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal

C17H20N2O8 — CID 175586372

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal
SMILESO=CC(O)([N+](=O)[O-])C(O)(c1cn2c3c(cccc13)CCC2)C(O)C(O)CO
InChIInChI=1S/C17H20N2O8/c20-8-13(22)15(23)17(25,16(24,9-21)19(26)27)12-7-18-6-2-4-10-3-1-5-11(12)14(10)18/h1,3,5,7,9,13,15,20,22-25H,2,4,6,8H2
InChIKeyLNHHRJSVYBSZLY-UHFFFAOYSA-N
MW380.35 g/mol
LogP-1.35
Rot. Bonds7

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal (PubChem CID 175586372) has the molecular formula C17H20N2O8 and a molecular weight of 380.35 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal
PubChem CID175586372
Molecular FormulaC17H20N2O8
Molecular Weight380.35 g/mol
Exact Mass380.12
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal
SMILESO=CC(O)([N+](=O)[O-])C(O)(c1cn2c3c(cccc13)CCC2)C(O)C(O)CO
InChIInChI=1S/C17H20N2O8/c20-8-13(22)15(23)17(25,16(24,9-21)19(26)27)12-7-18-6-2-4-10-3-1-5-11(12)14(10)18/h1,3,5,7,9,13,15,20,22-25H,2,4,6,8H2
InChIKeyLNHHRJSVYBSZLY-UHFFFAOYSA-N
XLogP-1.35
TPSA166.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal with MolForge

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Related Compounds

[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983775
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethyl formate
CID 174389343
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-hydroxypropan-2-one
CID 58329544
2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N,2-dimethylpropan-1-amine
CID 84630620
3-amino-1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-1-one
CID 96801563
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propan-2-amine
CID 116983721
[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanamine
CID 116983772
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]acetamide
CID 16743294
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone
CID 59404399
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrrole-2,5-dione
CID 89497240
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal (CID 175586372) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal is O=CC(O)([N+](=O)[O-])C(O)(c1cn2c3c(cccc13)CCC2)C(O)C(O)CO.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal?
The InChIKey is LNHHRJSVYBSZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O8/c20-8-13(22)15(23)17(25,16(24,9-21)19(26)27)12-7-18-6-2-4-10-3-1-5-11(12)14(10)18/h1,3,5,7,9,13,15,20,22-25H,2,4,6,8H2.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal has a molecular weight of 380.35 g/mol, XLogP of -1.35, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2,3,4,5,6-pentahydroxy-2-nitrohexanal is sourced from PubChem (CID 175586372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).