8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide

C20H21N5O4 — CID 25061612

IUPAC8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide
SMILESO=C1CC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)NN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H21N5O4/c26-18-14-20(22-24(18)19(27)21-15-4-2-1-3-5-15)10-12-23(13-11-20)16-6-8-17(9-7-16)25(28)29/h1-9,22H,10-14H2,(H,21,27)
InChIKeyNAZZCTIDKYCKRP-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.90
Rot. Bonds3

About 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide

8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide (PubChem CID 25061612) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound Name8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide
PubChem CID25061612
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide
SMILESO=C1CC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)NN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H21N5O4/c26-18-14-20(22-24(18)19(27)21-15-4-2-1-3-5-15)10-12-23(13-11-20)16-6-8-17(9-7-16)25(28)29/h1-9,22H,10-14H2,(H,21,27)
InChIKeyNAZZCTIDKYCKRP-UHFFFAOYSA-N
XLogP2.90
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide
CID 25061877
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
CID 3851643
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 25348923
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
ethane;3-oxo-N,8-diphenyl-1,2,8-triazaspiro[4.5]decane-1-carboxamide
CID 91605331
1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 134156117
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426149

Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
The IUPAC name of 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide (CID 25061612) is 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide is O=C1CC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)NN1C(=O)Nc1ccccc1.
What is the InChIKey of 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
The InChIKey is NAZZCTIDKYCKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-18-14-20(22-24(18)19(27)21-15-4-2-1-3-5-15)10-12-23(13-11-20)16-6-8-17(9-7-16)25(28)29/h1-9,22H,10-14H2,(H,21,27).
What are the key properties of 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 25061612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).