N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

C25H21N5O5 — CID 22244344

IUPACN-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CC3CC2C2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O5/c1-14-9-10-16(11-20(14)30(34)35)26-24(32)27-13-17-12-21(27)22-23(31)29(25(33)28(17)22)19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,21-22H,12-13H2,1H3,(H,26,32)
InChIKeyOXTOICFRDCHITA-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.88
Rot. Bonds3

About N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide

N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (PubChem CID 22244344) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
PubChem CID22244344
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC NameN-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CC3CC2C2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H21N5O5/c1-14-9-10-16(11-20(14)30(34)35)26-24(32)27-13-17-12-21(27)22-23(31)29(25(33)28(17)22)19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,21-22H,12-13H2,1H3,(H,26,32)
InChIKeyOXTOICFRDCHITA-UHFFFAOYSA-N
XLogP3.88
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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

(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 71058802
(1R,6R)-N-(3,5-dimethoxyphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595627
(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69307831
(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 23599362
4-naphthalen-1-yl-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599202
(1R,6S)-8-[2-(3,4-dimethoxyphenyl)acetyl]-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71051620
(1S,6S,7S)-N-(4-bromo-3-methylphenyl)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 23599151
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
(2S,4R)-4-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 100618454
5-methyl-1-[(4-methyl-3-nitrophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122101780
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 98587200
N-(4-methyl-3-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 26575746

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide (CID 22244344) is N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is Cc1ccc(NC(=O)N2CC3CC2C2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
The InChIKey is OXTOICFRDCHITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-14-9-10-16(11-20(14)30(34)35)26-24(32)27-13-17-12-21(27)22-23(31)29(25(33)28(17)22)19-8-4-6-15-5-2-3-7-18(15)19/h2-11,17,21-22H,12-13H2,1H3,(H,26,32).
What are the key properties of N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide?
N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide has a molecular weight of 471.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide is sourced from PubChem (CID 22244344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).