(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione

C20H29NO3 — CID 102222298

IUPAC(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione
SMILESC=CC[C@]12C(=O)CCC[C@@H]3C(=O)N(C)[C@H](C[C@H](C(C)C)C1=O)[C@@]32C
InChIInChI=1S/C20H29NO3/c1-6-10-20-16(22)9-7-8-14-18(24)21(5)15(19(14,20)4)11-13(12(2)3)17(20)23/h6,12-15H,1,7-11H2,2-5H3/t13-,14-,15-,19-,20+/m1/s1
InChIKeyFQJOUUHUIJZWSO-TUYGXSOUSA-N
MW331.46 g/mol
LogP3.01
Rot. Bonds3

About (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione

(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione (PubChem CID 102222298) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione.

Molecular Properties

Compound Name(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione
PubChem CID102222298
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione
SMILESC=CC[C@]12C(=O)CCC[C@@H]3C(=O)N(C)[C@H](C[C@H](C(C)C)C1=O)[C@@]32C
InChIInChI=1S/C20H29NO3/c1-6-10-20-16(22)9-7-8-14-18(24)21(5)15(19(14,20)4)11-13(12(2)3)17(20)23/h6,12-15H,1,7-11H2,2-5H3/t13-,14-,15-,19-,20+/m1/s1
InChIKeyFQJOUUHUIJZWSO-TUYGXSOUSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione?
The IUPAC name of (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione (CID 102222298) is (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione.
What is the SMILES notation for (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione?
The canonical SMILES for (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione is C=CC[C@]12C(=O)CCC[C@@H]3C(=O)N(C)[C@H](C[C@H](C(C)C)C1=O)[C@@]32C.
What is the InChIKey of (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione?
The InChIKey is FQJOUUHUIJZWSO-TUYGXSOUSA-N. The full InChI is InChI=1S/C20H29NO3/c1-6-10-20-16(22)9-7-8-14-18(24)21(5)15(19(14,20)4)11-13(12(2)3)17(20)23/h6,12-15H,1,7-11H2,2-5H3/t13-,14-,15-,19-,20+/m1/s1.
What are the key properties of (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione?
(1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione has a molecular weight of 331.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8S,13S)-3,13-dimethyl-6-propan-2-yl-8-prop-2-enyl-3-azatricyclo[6.4.1.04,13]tridecane-2,7,9-trione is sourced from PubChem (CID 102222298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).