(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

C14H22N4O3 — CID 142041946

IUPAC(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)[C@H](C)NC(=O)C2CCCCN12
InChIInChI=1S/C14H22N4O3/c1-9-7-15-12(19)8-16-13(20)10(2)17-14(21)11-5-3-4-6-18(9)11/h10-11H,1,3-8H2,2H3,(H,15,19)(H,16,20)(H,17,21)/t10-,11?/m0/s1
InChIKeyDZYJVGYRGKWBOZ-VUWPPUDQSA-N
MW294.35 g/mol
LogP-0.89
Rot. Bonds

About (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041946) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Name(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041946
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESC=C1CNC(=O)CNC(=O)[C@H](C)NC(=O)C2CCCCN12
InChIInChI=1S/C14H22N4O3/c1-9-7-15-12(19)8-16-13(20)10(2)17-14(21)11-5-3-4-6-18(9)11/h10-11H,1,3-8H2,2H3,(H,15,19)(H,16,20)(H,17,21)/t10-,11?/m0/s1
InChIKeyDZYJVGYRGKWBOZ-VUWPPUDQSA-N
XLogP-0.89
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041946) is (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is C=C1CNC(=O)CNC(=O)[C@H](C)NC(=O)C2CCCCN12.
What is the InChIKey of (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is DZYJVGYRGKWBOZ-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9-7-15-12(19)8-16-13(20)10(2)17-14(21)11-5-3-4-6-18(9)11/h10-11H,1,3-8H2,2H3,(H,15,19)(H,16,20)(H,17,21)/t10-,11?/m0/s1.
What are the key properties of (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 294.35 g/mol, XLogP of -0.89, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).