(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C20H26N4O4 — CID 6442854

IUPAC(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CC1NC(=O)C(C)NC(=O)CNC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C20H26N4O4/c1-12(2)9-15-20(28)24-16(10-14-7-5-4-6-8-14)19(27)21-11-17(25)22-13(3)18(26)23-15/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,24,28)/b16-10-
InChIKeyOFNGHVNGNGCJSJ-YBEGLDIGSA-N
MW386.45 g/mol
LogP0.31
Rot. Bonds3

About (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 6442854) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID6442854
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESCC(C)CC1NC(=O)C(C)NC(=O)CNC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C20H26N4O4/c1-12(2)9-15-20(28)24-16(10-14-7-5-4-6-8-14)19(27)21-11-17(25)22-13(3)18(26)23-15/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,24,28)/b16-10-
InChIKeyOFNGHVNGNGCJSJ-YBEGLDIGSA-N
XLogP0.31
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
CID 171355020
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
CID 67866803
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
cis-(3S,6R,9Z,12Z)-6-benzyl-9,12-dibenzylidene-3-[(4-fluorophenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 133106856
(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone
CID 176574713
(3S)-3-(2-methylpropyl)-6-(2-methylpropylidene)piperazine-2,5-dione
CID 131884394
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
(3S,9S,12S,13S)-9-benzyl-13-methyl-3-(2-methylpropyl)-1,4,7,10-tetrazabicyclo[10.1.0]tridecane-2,5,8,11-tetrone
CID 102293976
(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
CID 177445405
(6S,9S,13S)-4-benzyl-9,13-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclopentadecane-2,5,8,11-tetrone
CID 166627141
(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione
CID 71964253

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 6442854) is (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is CC(C)CC1NC(=O)C(C)NC(=O)CNC(=O)/C(=C/c2ccccc2)NC1=O.
What is the InChIKey of (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is OFNGHVNGNGCJSJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)9-15-20(28)24-16(10-14-7-5-4-6-8-14)19(27)21-11-17(25)22-13(3)18(26)23-15/h4-8,10,12-13,15H,9,11H2,1-3H3,(H,21,27)(H,22,25)(H,23,26)(H,24,28)/b16-10-.
What are the key properties of (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 386.45 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 6442854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).