(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C21H28N4O4 — CID 154700121

IUPAC(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)NC1=O
InChIInChI=1S/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+
InChIKeyYVPZVARRXUXCDO-GZTJUZNOSA-N
MW400.48 g/mol
LogP0.65
Rot. Bonds3

About (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 154700121) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID154700121
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)NC1=O
InChIInChI=1S/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+
InChIKeyYVPZVARRXUXCDO-GZTJUZNOSA-N
XLogP0.65
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 154700121) is (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)NC1=O.
What is the InChIKey of (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is YVPZVARRXUXCDO-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(2)10-16-21(29)24-17(11-15-8-6-5-7-9-15)20(28)22-12-18(26)25(4)14(3)19(27)23-16/h5-9,11,13-14,16H,10,12H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b17-11+.
What are the key properties of (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 400.48 g/mol, XLogP of 0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-benzylidene-1,12-dimethyl-9-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 154700121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).