(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

C21H22N2O3 — CID 126001462

IUPAC(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
SMILESCOc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C21H22N2O3/c1-26-18-5-3-2-4-15(18)21-20-13-7-6-12(10-13)19(20)16-11-14(23(24)25)8-9-17(16)22-21/h2-5,8-9,11-13,19-22H,6-7,10H2,1H3/t12-,13-,19+,20+,21-/m0/s1
InChIKeyJUTSLLPDDJSDEE-AQJGMREQSA-N
MW350.42 g/mol
LogP4.90
Rot. Bonds3

About (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

(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 (PubChem CID 126001462) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126001462
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(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
SMILESCOc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2[C@H]3CC[C@@H](C3)[C@H]21
InChIInChI=1S/C21H22N2O3/c1-26-18-5-3-2-4-15(18)21-20-13-7-6-12(10-13)19(20)16-11-14(23(24)25)8-9-17(16)22-21/h2-5,8-9,11-13,19-22H,6-7,10H2,1H3/t12-,13-,19+,20+,21-/m0/s1
InChIKeyJUTSLLPDDJSDEE-AQJGMREQSA-N
XLogP4.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
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,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126343528
(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
(1S,2R,10S,11R,12S)-N-(3-nitrophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126182671
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2[C@H]3CC[C@@H](C3)[C@H]21.
What is the InChIKey of (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?
The InChIKey is JUTSLLPDDJSDEE-AQJGMREQSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-18-5-3-2-4-15(18)21-20-13-7-6-12(10-13)19(20)16-11-14(23(24)25)8-9-17(16)22-21/h2-5,8-9,11-13,19-22H,6-7,10H2,1H3/t12-,13-,19+,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.42 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).