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

C21H23N5O4 — CID 3851643

IUPACN-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
SMILESCc1ccc(NC(=O)N2NC(=O)CC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C21H23N5O4/c1-15-2-4-16(5-3-15)22-20(28)25-21(14-19(27)23-25)10-12-24(13-11-21)17-6-8-18(9-7-17)26(29)30/h2-9H,10-14H2,1H3,(H,22,28)(H,23,27)
InChIKeyJQJFDGYRUINQEZ-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.21
Rot. Bonds3

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

N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide (PubChem CID 3851643) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
PubChem CID3851643
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide
SMILESCc1ccc(NC(=O)N2NC(=O)CC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C21H23N5O4/c1-15-2-4-16(5-3-15)22-20(28)25-21(14-19(27)23-25)10-12-24(13-11-21)17-6-8-18(9-7-17)26(29)30/h2-9H,10-14H2,1H3,(H,22,28)(H,23,27)
InChIKeyJQJFDGYRUINQEZ-UHFFFAOYSA-N
XLogP3.21
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethane;3-oxo-N,8-diphenyl-1,2,8-triazaspiro[4.5]decane-1-carboxamide
CID 91605331
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CID 89009283
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
8-(4-nitrophenyl)-3-oxo-N-phenyl-1,2,8-triazaspiro[4.5]decane-2-carboxamide
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N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
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N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41072874
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide (CID 3851643) is N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide is Cc1ccc(NC(=O)N2NC(=O)CC23CCN(c2ccc([N+](=O)[O-])cc2)CC3)cc1.
What is the InChIKey of N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
The InChIKey is JQJFDGYRUINQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-15-2-4-16(5-3-15)22-20(28)25-21(14-19(27)23-25)10-12-24(13-11-21)17-6-8-18(9-7-17)26(29)30/h2-9H,10-14H2,1H3,(H,22,28)(H,23,27).
What are the key properties of N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide?
N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-8-(4-nitrophenyl)-3-oxo-1,2,8-triazaspiro[4.5]decane-1-carboxamide is sourced from PubChem (CID 3851643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).