1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide

C21H22N4O5 — CID 5056077

IUPAC1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O5/c22-19(26)11-5-7-23(8-6-11)15-4-3-14(10-16(15)25(29)30)24-20(27)17-12-1-2-13(9-12)18(17)21(24)28/h1-4,10-13,17-18H,5-9H2,(H2,22,26)
InChIKeyNDZVQJCNZREWQT-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.61
Rot. Bonds4

About 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide

1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide (PubChem CID 5056077) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
PubChem CID5056077
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O5/c22-19(26)11-5-7-23(8-6-11)15-4-3-14(10-16(15)25(29)30)24-20(27)17-12-1-2-13(9-12)18(17)21(24)28/h1-4,10-13,17-18H,5-9H2,(H2,22,26)
InChIKeyNDZVQJCNZREWQT-UHFFFAOYSA-N
XLogP1.61
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(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
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-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124774549
(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98612874
(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-[(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
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
(1R,2S,6S,7S)-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880182
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide (CID 5056077) is 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide?
The InChIKey is NDZVQJCNZREWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c22-19(26)11-5-7-23(8-6-11)15-4-3-14(10-16(15)25(29)30)24-20(27)17-12-1-2-13(9-12)18(17)21(24)28/h1-4,10-13,17-18H,5-9H2,(H2,22,26).
What are the key properties of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide?
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 5056077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).