(1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione

C20H31NO2 — CID 132510169

IUPAC(1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione
SMILESCC1=C[C@@H]2C[C@@H](C)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C20H31NO2/c1-11(2)8-16-18-14(5)13(4)10-15-9-12(3)6-7-17(22)20(15,18)19(23)21-16/h10-12,14-16,18H,6-9H2,1-5H3,(H,21,23)/t12-,14+,15-,16-,18-,20+/m0/s1
InChIKeyMWGLTXYQVKCPNY-OJHFXKBGSA-N
MW317.47 g/mol
LogP3.73
Rot. Bonds2

About (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione

(1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione (PubChem CID 132510169) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione.

Molecular Properties

Compound Name(1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione
PubChem CID132510169
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione
SMILESCC1=C[C@@H]2C[C@@H](C)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C20H31NO2/c1-11(2)8-16-18-14(5)13(4)10-15-9-12(3)6-7-17(22)20(15,18)19(23)21-16/h10-12,14-16,18H,6-9H2,1-5H3,(H,21,23)/t12-,14+,15-,16-,18-,20+/m0/s1
InChIKeyMWGLTXYQVKCPNY-OJHFXKBGSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.73
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,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione with MolForge

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Related Compounds

Aspochalasin Z
CID 101363439
(1S,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 44471318
Aspochalasin N
CID 44471448
Aspochalasin V
CID 76900500
Periconiasin C
CID 139586067
1H-Cycloundec(d)isoindole-1,11,12,15(2H)-tetrone, 3,3a,4,6a,9,10,13,14-octahydro-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7E,15aS)-
CID 6440468
Aspochalasin Q
CID 162937882
(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 11291640
(1S,3R,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 172013782
(1S,3R,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 172014042
(4S,5S,6S,9R,11Z)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-diene-2,14,16-trione
CID 134955590
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione?
The IUPAC name of (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione (CID 132510169) is (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione.
What is the SMILES notation for (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione?
The canonical SMILES for (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione is CC1=C[C@@H]2C[C@@H](C)CCC(=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,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione?
The InChIKey is MWGLTXYQVKCPNY-OJHFXKBGSA-N. The full InChI is InChI=1S/C20H31NO2/c1-11(2)8-16-18-14(5)13(4)10-15-9-12(3)6-7-17(22)20(15,18)19(23)21-16/h10-12,14-16,18H,6-9H2,1-5H3,(H,21,23)/t12-,14+,15-,16-,18-,20+/m0/s1.
What are the key properties of (1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione?
(1S,4S,5R,6S,9S,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione has a molecular weight of 317.47 g/mol, XLogP of 3.73, 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,11S)-6,7,11-trimethyl-4-(2-methylpropyl)-3-azatricyclo[7.5.0.01,5]tetradec-7-ene-2,14-dione is sourced from PubChem (CID 132510169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).