(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione

C22H31NO2 — CID 164668584

IUPAC(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione
SMILESCC1=C[C@@H]2C/C(C)=C\C/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C22H31NO2/c1-13(2)10-18-20-16(5)15(4)12-17-11-14(3)8-6-7-9-19(24)22(17,20)21(25)23-18/h7-9,12-13,16-18,20H,6,10-11H2,1-5H3,(H,23,25)/b9-7-,14-8-/t16-,17+,18+,20+,22-/m1/s1
InChIKeySQCADVSFDUXAFO-ZGAKIUMASA-N
MW341.50 g/mol
LogP4.21
Rot. Bonds2

About (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione

(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione (PubChem CID 164668584) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione.

Molecular Properties

Compound Name(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione
PubChem CID164668584
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione
SMILESCC1=C[C@@H]2C/C(C)=C\C/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C22H31NO2/c1-13(2)10-18-20-16(5)15(4)12-17-11-14(3)8-6-7-9-19(24)22(17,20)21(25)23-18/h7-9,12-13,16-18,20H,6,10-11H2,1-5H3,(H,23,25)/b9-7-,14-8-/t16-,17+,18+,20+,22-/m1/s1
InChIKeySQCADVSFDUXAFO-ZGAKIUMASA-N
XLogP4.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione with MolForge

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Related Compounds

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CID 44471448
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Aspochalasin V
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Periconiasin G
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Periconiasin C
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione?
The IUPAC name of (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione (CID 164668584) is (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione.
What is the SMILES notation for (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione?
The canonical SMILES for (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione is CC1=C[C@@H]2C/C(C)=C\C/C=C\C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione?
The InChIKey is SQCADVSFDUXAFO-ZGAKIUMASA-N. The full InChI is InChI=1S/C22H31NO2/c1-13(2)10-18-20-16(5)15(4)12-17-11-14(3)8-6-7-9-19(24)22(17,20)21(25)23-18/h7-9,12-13,16-18,20H,6,10-11H2,1-5H3,(H,23,25)/b9-7-,14-8-/t16-,17+,18+,20+,22-/m1/s1.
What are the key properties of (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione?
(1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione has a molecular weight of 341.50 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,9S,11Z,14Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11,14-triene-2,16-dione is sourced from PubChem (CID 164668584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).