(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

C25H21N3O5 — CID 23599362

IUPAC(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOc1ccc(OC(=O)N2CC3CC2C2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1
InChIInChI=1S/C25H21N3O5/c1-32-17-9-11-18(12-10-17)33-25(31)26-14-16-13-21(26)22-23(29)28(24(30)27(16)22)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,16,21-22H,13-14H2,1H3
InChIKeyCTHOVGQKAOZQIE-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.64
Rot. Bonds3

About (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 23599362) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID23599362
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOc1ccc(OC(=O)N2CC3CC2C2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1
InChIInChI=1S/C25H21N3O5/c1-32-17-9-11-18(12-10-17)33-25(31)26-14-16-13-21(26)22-23(29)28(24(30)27(16)22)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,16,21-22H,13-14H2,1H3
InChIKeyCTHOVGQKAOZQIE-UHFFFAOYSA-N
XLogP3.64
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(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
(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71058714
(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
(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
(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 89226656
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
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244339
(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
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
(4-methoxyphenyl) 5-hydroxy-4-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91395737
(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 58595524
(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599036

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 23599362) is (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is COc1ccc(OC(=O)N2CC3CC2C2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is CTHOVGQKAOZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-32-17-9-11-18(12-10-17)33-25(31)26-14-16-13-21(26)22-23(29)28(24(30)27(16)22)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,16,21-22H,13-14H2,1H3.
What are the key properties of (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 23599362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).