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

C20H19N3O3 — CID 71058714

IUPAC(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCC(=O)N1CC2CC1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)N21
InChIInChI=1S/C20H19N3O3/c1-2-17(24)21-11-13-10-16(21)18-19(25)23(20(26)22(13)18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,18H,2,10-11H2,1H3/t13?,16?,18-/m0/s1
InChIKeyNSOPRIJAVAWLSV-AUCFXJAVSA-N
MW349.39 g/mol
LogP2.37
Rot. Bonds2

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

(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 71058714) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID71058714
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCC(=O)N1CC2CC1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)N21
InChIInChI=1S/C20H19N3O3/c1-2-17(24)21-11-13-10-16(21)18-19(25)23(20(26)22(13)18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,18H,2,10-11H2,1H3/t13?,16?,18-/m0/s1
InChIKeyNSOPRIJAVAWLSV-AUCFXJAVSA-N
XLogP2.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.37
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 (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 71058714) is (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CCC(=O)N1CC2CC1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)N21.
What is the InChIKey of (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NSOPRIJAVAWLSV-AUCFXJAVSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-17(24)21-11-13-10-16(21)18-19(25)23(20(26)22(13)18)15-9-5-7-12-6-3-4-8-14(12)15/h3-9,13,16,18H,2,10-11H2,1H3/t13?,16?,18-/m0/s1.
What are the key properties of (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 349.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 71058714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).