N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide

C20H24N7O3+3 — CID 6966529

IUPACN-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide
SMILESO=C(NN=C(c1ccc([N+](=O)[O-])cc1)C12C[NH+]3C[NH+](C[NH+](C3)C1)C2)c1ccncc1
InChIInChI=1S/C20H21N7O3/c28-19(16-5-7-21-8-6-16)23-22-18(15-1-3-17(4-2-15)27(29)30)20-9-24-12-25(10-20)14-26(11-20)13-24/h1-8H,9-14H2,(H,23,28)/p+3
InChIKeyOKJYINVFYVUQOH-UHFFFAOYSA-Q
MW410.46 g/mol
LogP-3.32
Rot. Bonds5

About N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide

N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide (PubChem CID 6966529) has the molecular formula C20H24N7O3+3 and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide
PubChem CID6966529
Molecular FormulaC20H24N7O3+3
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC NameN-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide
SMILESO=C(NN=C(c1ccc([N+](=O)[O-])cc1)C12C[NH+]3C[NH+](C[NH+](C3)C1)C2)c1ccncc1
InChIInChI=1S/C20H21N7O3/c28-19(16-5-7-21-8-6-16)23-22-18(15-1-3-17(4-2-15)27(29)30)20-9-24-12-25(10-20)14-26(11-20)13-24/h1-8H,9-14H2,(H,23,28)/p+3
InChIKeyOKJYINVFYVUQOH-UHFFFAOYSA-Q
XLogP-3.32
TPSA110.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 5-3.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
CID 74219905
N'-(4-nitrophenyl)pyridine-4-carbohydrazide
CID 21205889
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 5401153
N-[(E)-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]pyridine-4-carboxamide
CID 135445084
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide (CID 6966529) is N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide is O=C(NN=C(c1ccc([N+](=O)[O-])cc1)C12C[NH+]3C[NH+](C[NH+](C3)C1)C2)c1ccncc1.
What is the InChIKey of N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide?
The InChIKey is OKJYINVFYVUQOH-UHFFFAOYSA-Q. The full InChI is InChI=1S/C20H21N7O3/c28-19(16-5-7-21-8-6-16)23-22-18(15-1-3-17(4-2-15)27(29)30)20-9-24-12-25(10-20)14-26(11-20)13-24/h1-8H,9-14H2,(H,23,28)/p+3.
What are the key properties of N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide?
N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide has a molecular weight of 410.46 g/mol, XLogP of -3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-nitrophenyl)-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yl)methylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 6966529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).