(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C22H25N3O2 — CID 54529902

IUPAC(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ncccc2[N+](=O)[O-])cc13
InChIInChI=1S/C22H25N3O2/c1-24-12-10-22-9-3-2-5-17(22)20(24)14-15-7-8-16(13-18(15)22)21-19(25(26)27)6-4-11-23-21/h4,6-8,11,13,17,20H,2-3,5,9-10,12,14H2,1H3/t17-,20+,22+/m0/s1
InChIKeyYVTODPINJLYJCP-UCNVEGJOSA-N
MW363.46 g/mol
LogP4.34
Rot. Bonds2

About (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 54529902) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID54529902
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ncccc2[N+](=O)[O-])cc13
InChIInChI=1S/C22H25N3O2/c1-24-12-10-22-9-3-2-5-17(22)20(24)14-15-7-8-16(13-18(15)22)21-19(25(26)27)6-4-11-23-21/h4,6-8,11,13,17,20H,2-3,5,9-10,12,14H2,1H3/t17-,20+,22+/m0/s1
InChIKeyYVTODPINJLYJCP-UCNVEGJOSA-N
XLogP4.34
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 54529902) is (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2ncccc2[N+](=O)[O-])cc13.
What is the InChIKey of (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is YVTODPINJLYJCP-UCNVEGJOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24-12-10-22-9-3-2-5-17(22)20(24)14-15-7-8-16(13-18(15)22)21-19(25(26)27)6-4-11-23-21/h4,6-8,11,13,17,20H,2-3,5,9-10,12,14H2,1H3/t17-,20+,22+/m0/s1.
What are the key properties of (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 363.46 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-17-methyl-4-(3-nitro-2-pyridinyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 54529902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).