(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C23H25N3O3 — CID 69307831

IUPAC(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)N21
InChIInChI=1S/C23H25N3O3/c1-23(2,3)12-19(27)24-13-15-11-18(24)20-21(28)26(22(29)25(15)20)17-10-6-8-14-7-4-5-9-16(14)17/h4-10,15,18,20H,11-13H2,1-3H3/t15-,18-,20-/m0/s1
InChIKeyTZJGNIMCTZSCAR-QSFXBCCZSA-N
MW391.47 g/mol
LogP3.40
Rot. Bonds2

About (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 69307831) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID69307831
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)N21
InChIInChI=1S/C23H25N3O3/c1-23(2,3)12-19(27)24-13-15-11-18(24)20-21(28)26(22(29)25(15)20)17-10-6-8-14-7-4-5-9-16(14)17/h4-10,15,18,20H,11-13H2,1-3H3/t15-,18-,20-/m0/s1
InChIKeyTZJGNIMCTZSCAR-QSFXBCCZSA-N
XLogP3.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (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) is (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)N21.
What is the InChIKey of (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is TZJGNIMCTZSCAR-QSFXBCCZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2,3)12-19(27)24-13-15-11-18(24)20-21(28)26(22(29)25(15)20)17-10-6-8-14-7-4-5-9-16(14)17/h4-10,15,18,20H,11-13H2,1-3H3/t15-,18-,20-/m0/s1.
What are the key properties of (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 391.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 69307831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).