(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

C27H25N3O5 — CID 71051620

IUPAC(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
SMILESCOc1ccc(CC(=O)N2C[C@H]3CC2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1OC
InChIInChI=1S/C27H25N3O5/c1-34-22-11-10-16(12-23(22)35-2)13-24(31)28-15-18-14-21(28)25-26(32)30(27(33)29(18)25)20-9-5-7-17-6-3-4-8-19(17)20/h3-12,18,21,25H,13-15H2,1-2H3/t18-,21?,25+/m1/s1
InChIKeyYJFYBBWYROUMJN-HAHAVBSDSA-N
MW471.51 g/mol
LogP3.22
Rot. Bonds5

About (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

(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 (PubChem CID 71051620) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71051620
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(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
SMILESCOc1ccc(CC(=O)N2C[C@H]3CC2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1OC
InChIInChI=1S/C27H25N3O5/c1-34-22-11-10-16(12-23(22)35-2)13-24(31)28-15-18-14-21(28)25-26(32)30(27(33)29(18)25)20-9-5-7-17-6-3-4-8-19(17)20/h3-12,18,21,25H,13-15H2,1-2H3/t18-,21?,25+/m1/s1
InChIKeyYJFYBBWYROUMJN-HAHAVBSDSA-N
XLogP3.22
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 23599362
(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
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244339
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)-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-(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
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
2-(3,4-dimethoxyphenyl)-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 4048681
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dioxo-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 22244159
(1S,6R,7S)-4-(4-cyanonaphthalen-1-yl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 69310267

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CC(=O)N2C[C@H]3CC2[C@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc1OC.
What is the InChIKey of (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?
The InChIKey is YJFYBBWYROUMJN-HAHAVBSDSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-34-22-11-10-16(12-23(22)35-2)13-24(31)28-15-18-14-21(28)25-26(32)30(27(33)29(18)25)20-9-5-7-17-6-3-4-8-19(17)20/h3-12,18,21,25H,13-15H2,1-2H3/t18-,21?,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71051620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).