(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

C21H21N3O5 — CID 126001443

IUPAC(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
SMILESCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O5/c1-29-18-7-4-13(9-17(18)24(27)28)21-20-12-3-2-11(8-12)19(20)15-10-14(23(25)26)5-6-16(15)22-21/h4-7,9-12,19-22H,2-3,8H2,1H3/t11-,12-,19-,20-,21-/m0/s1
InChIKeyJNFZNQDVWFFRAU-XEHFDHBKSA-N
MW395.42 g/mol
LogP4.81
Rot. Bonds4

About (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

(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 (PubChem CID 126001443) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126001443
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(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
SMILESCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O5/c1-29-18-7-4-13(9-17(18)24(27)28)21-20-12-3-2-11(8-12)19(20)15-10-14(23(25)26)5-6-16(15)22-21/h4-7,9-12,19-22H,2-3,8H2,1H3/t11-,12-,19-,20-,21-/m0/s1
InChIKeyJNFZNQDVWFFRAU-XEHFDHBKSA-N
XLogP4.81
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.81
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'}

Analyze (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 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,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,2R,10R,11R,12S)-10-(4-methoxy-3-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylic acid
CID 124832724
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is JNFZNQDVWFFRAU-XEHFDHBKSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-29-18-7-4-13(9-17(18)24(27)28)21-20-12-3-2-11(8-12)19(20)15-10-14(23(25)26)5-6-16(15)22-21/h4-7,9-12,19-22H,2-3,8H2,1H3/t11-,12-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.42 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126001443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).