(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

C26H24N4O5 — CID 58595627

IUPAC(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
SMILESCOc1cc(NC(=O)N2C[C@H]3CC2[C@@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc(OC)c1
InChIInChI=1S/C26H24N4O5/c1-34-18-10-16(11-19(13-18)35-2)27-25(32)28-14-17-12-22(28)23-24(31)30(26(33)29(17)23)21-9-5-7-15-6-3-4-8-20(15)21/h3-11,13,17,22-23H,12,14H2,1-2H3,(H,27,32)/t17-,22?,23-/m1/s1
InChIKeyYDTQXXVNWNVIFG-NUQQNKIWSA-N
MW472.50 g/mol
LogP3.68
Rot. Bonds4

About (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

(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 (PubChem CID 58595627) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58595627
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(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
SMILESCOc1cc(NC(=O)N2C[C@H]3CC2[C@@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc(OC)c1
InChIInChI=1S/C26H24N4O5/c1-34-18-10-16(11-19(13-18)35-2)27-25(32)28-14-17-12-22(28)23-24(31)30(26(33)29(17)23)21-9-5-7-15-6-3-4-8-20(15)21/h3-11,13,17,22-23H,12,14H2,1-2H3,(H,27,32)/t17-,22?,23-/m1/s1
InChIKeyYDTQXXVNWNVIFG-NUQQNKIWSA-N
XLogP3.68
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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
(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 23599362
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
(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
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244339
(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
(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
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
(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
(1R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-isocyanophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595442

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(NC(=O)N2C[C@H]3CC2[C@@H]2C(=O)N(c4cccc5ccccc45)C(=O)N32)cc(OC)c1.
What is the InChIKey of (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?
The InChIKey is YDTQXXVNWNVIFG-NUQQNKIWSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-34-18-10-16(11-19(13-18)35-2)27-25(32)28-14-17-12-22(28)23-24(31)30(26(33)29(17)23)21-9-5-7-15-6-3-4-8-20(15)21/h3-11,13,17,22-23H,12,14H2,1-2H3,(H,27,32)/t17-,22?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58595627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).