(1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

C21H31NO2 — CID 130467678

IUPAC(1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCCCCC[C@H]1C/C=C2/C(=O)C=C[C@@H]2C/C=C\CCCC(=O)N1C
InChIInChI=1S/C21H31NO2/c1-3-4-7-11-18-14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)22(18)2/h5,8,13,15-18H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,19-15+/t17-,18-/m0/s1
InChIKeyDRBQRYVFGNFROF-RLNSQZNOSA-N
MW329.48 g/mol
LogP4.60
Rot. Bonds4

About (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione

(1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (PubChem CID 130467678) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.

Molecular Properties

Compound Name(1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
PubChem CID130467678
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
SMILESCCCCC[C@H]1C/C=C2/C(=O)C=C[C@@H]2C/C=C\CCCC(=O)N1C
InChIInChI=1S/C21H31NO2/c1-3-4-7-11-18-14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)22(18)2/h5,8,13,15-18H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,19-15+/t17-,18-/m0/s1
InChIKeyDRBQRYVFGNFROF-RLNSQZNOSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The IUPAC name of (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione (CID 130467678) is (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione.
What is the SMILES notation for (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The canonical SMILES for (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is CCCCC[C@H]1C/C=C2/C(=O)C=C[C@@H]2C/C=C\CCCC(=O)N1C.
What is the InChIKey of (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
The InChIKey is DRBQRYVFGNFROF-RLNSQZNOSA-N. The full InChI is InChI=1S/C21H31NO2/c1-3-4-7-11-18-14-15-19-17(13-16-20(19)23)10-8-5-6-9-12-21(24)22(18)2/h5,8,13,15-18H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,19-15+/t17-,18-/m0/s1.
What are the key properties of (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione?
(1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione has a molecular weight of 329.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S,10Z,13S)-5-methyl-4-pentyl-5-azabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione is sourced from PubChem (CID 130467678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).