2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

C13H20N4O3 — CID 142041830

IUPAC2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H20N4O3/c1-9-6-14-11(18)7-15-12(19)8-16-13(20)10-4-2-3-5-17(9)10/h10H,1-8H2,(H,14,18)(H,15,19)(H,16,20)
InChIKeyALUQHTMBXKQBAM-UHFFFAOYSA-N
MW280.33 g/mol
LogP-1.28
Rot. Bonds

About 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041830) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Name2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041830
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H20N4O3/c1-9-6-14-11(18)7-15-12(19)8-16-13(20)10-4-2-3-5-17(9)10/h10H,1-8H2,(H,14,18)(H,15,19)(H,16,20)
InChIKeyALUQHTMBXKQBAM-UHFFFAOYSA-N
XLogP-1.28
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(6Z)-6-[(2-chloro-1-methoxy-2,3-dihydroindol-3-yl)methylidene]-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041912
acetaldehyde;2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepine-1,5-dione
CID 123929692
(9S)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 142041974
butane;methyl acetate;octan-3-ol;2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041991
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
(9aS)-spiro[2,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-3,1'-cyclopropane]-1,4-dione
CID 155816681
3-methylidene-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,2-a]pyridine
CID 91391642
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
13,14-diethyl-7,20-dimethyl-4,17-dioxa-1,5,8,11,14,18,21,24-octazabicyclo[24.3.0]nonacosane-2,6,9,12,15,19,22,25-octone
CID 176574749
methyl (3S,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
CID 159274047
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 46834767
methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
CID 121445112

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041830) is 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.
What is the InChIKey of 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is ALUQHTMBXKQBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-6-14-11(18)7-15-12(19)8-16-13(20)10-4-2-3-5-17(9)10/h10H,1-8H2,(H,14,18)(H,15,19)(H,16,20).
What are the key properties of 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 280.33 g/mol, XLogP of -1.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).