(1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H24N3O5+ — CID 7454074

IUPAC(1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O5/c1-27-18-7-15(17(23(25)26)8-19(18)28-2)12-21-9-13-6-14(11-21)16-4-3-5-20(24)22(16)10-13/h3-5,7-8,13-14H,6,9-12H2,1-2H3/p+1/t13-,14+/m1/s1
InChIKeyGHJBVRNDGRVKAT-KGLIPLIRSA-O
MW386.43 g/mol
LogP0.98
Rot. Bonds5

About (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7454074) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7454074
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name(1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O5/c1-27-18-7-15(17(23(25)26)8-19(18)28-2)12-21-9-13-6-14(11-21)16-4-3-5-20(24)22(16)10-13/h3-5,7-8,13-14H,6,9-12H2,1-2H3/p+1/t13-,14+/m1/s1
InChIKeyGHJBVRNDGRVKAT-KGLIPLIRSA-O
XLogP0.98
TPSA88.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-11-[(2-hydroxyphenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7429529
(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454111
(1R,9S)-11-(4-hydroxybut-2-ynyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7002417
(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98121638
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1S,9R)-11-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640886
(1R,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640896
(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154809083
3-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 92694977
(1S,9S)-11-[(2R)-2-hydroxy-2-phenylethyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6953932
(1R,9S)-11-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7454074) is (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GHJBVRNDGRVKAT-KGLIPLIRSA-O. The full InChI is InChI=1S/C20H23N3O5/c1-27-18-7-15(17(23(25)26)8-19(18)28-2)12-21-9-13-6-14(11-21)16-4-3-5-20(24)22(16)10-13/h3-5,7-8,13-14H,6,9-12H2,1-2H3/p+1/t13-,14+/m1/s1.
What are the key properties of (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 386.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(4,5-dimethoxy-2-nitrophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7454074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).