4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H26N4O4 — CID 5080305

IUPAC4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1CCC(N(C)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N4O4/c1-23-9-7-15(8-10-23)24(2)17-6-5-16(12-18(17)26(29)30)25-21(27)19-13-3-4-14(11-13)20(19)22(25)28/h3-6,12-15,19-20H,7-11H2,1-2H3
InChIKeyZSPIHMZIBSKALV-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.44
Rot. Bonds4

About 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5080305) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5080305
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCN1CCC(N(C)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N4O4/c1-23-9-7-15(8-10-23)24(2)17-6-5-16(12-18(17)26(29)30)25-21(27)19-13-3-4-14(11-13)20(19)22(25)28/h3-6,12-15,19-20H,7-11H2,1-2H3
InChIKeyZSPIHMZIBSKALV-UHFFFAOYSA-N
XLogP2.44
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647
4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5055959
(1R,2R,6R,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775257
(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365257
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
(1R,2R,6R,7R)-4-[4-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775356
(1R,2S,6R,7R)-4-[4-(4-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365011
(1R,2R,6R,7R)-4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124772623
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5080305) is 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CN1CCC(N(C)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZSPIHMZIBSKALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-23-9-7-15(8-10-23)24(2)17-6-5-16(12-18(17)26(29)30)25-21(27)19-13-3-4-14(11-13)20(19)22(25)28/h3-6,12-15,19-20H,7-11H2,1-2H3.
What are the key properties of 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 410.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5080305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).