(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene

C22H24N2O4 — CID 126343821

IUPAC(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-18-8-5-14(10-19(18)28-2)22-21-13-4-3-12(9-13)20(21)16-11-15(24(25)26)6-7-17(16)23-22/h5-8,10-13,20-23H,3-4,9H2,1-2H3/t12-,13-,20-,21-,22-/m0/s1
InChIKeyXXRTUYSEUMHJQI-WHPBGRISSA-N
MW380.44 g/mol
LogP4.91
Rot. Bonds4

About (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene

(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (PubChem CID 126343821) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
PubChem CID126343821
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
SMILESCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1OC
InChIInChI=1S/C22H24N2O4/c1-27-18-8-5-14(10-19(18)28-2)22-21-13-4-3-12(9-13)20(21)16-11-15(24(25)26)6-7-17(16)23-22/h5-8,10-13,20-23H,3-4,9H2,1-2H3/t12-,13-,20-,21-,22-/m0/s1
InChIKeyXXRTUYSEUMHJQI-WHPBGRISSA-N
XLogP4.91
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene with MolForge

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Related Compounds

(1S,2R,10R,11S,12S)-10-(4-methoxy-3-nitrophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001443
(1S,2R,10R,11R,12S)-5-nitro-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126000768
(1S,2S,10R,11R,12S)-10-(2-methoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001462
methyl 4-[(1S,2S,10R,11R,12S)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 126003606
(1S,2S,10R,11S,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001584
(1S,2S,10R,11R,12S)-10-[4-[(4-methylphenyl)methoxy]phenyl]-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126001585
4-(3,4-dimethoxyphenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241873
(1S,2S,10S,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900725
(1S,2S,10R,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900726
(1S,2S,10R,11R,12S)-10-(2-fluorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 18390338
ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124826487
(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004937

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The IUPAC name of (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene (CID 126343821) is (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene.
What is the SMILES notation for (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The canonical SMILES for (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is COc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1OC.
What is the InChIKey of (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
The InChIKey is XXRTUYSEUMHJQI-WHPBGRISSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-27-18-8-5-14(10-19(18)28-2)22-21-13-4-3-12(9-13)20(21)16-11-15(24(25)26)6-7-17(16)23-22/h5-8,10-13,20-23H,3-4,9H2,1-2H3/t12-,13-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene?
(1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene has a molecular weight of 380.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,12S)-10-(3,4-dimethoxyphenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene is sourced from PubChem (CID 126343821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).