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

C19H36N4O3 — CID 142041945

IUPACethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane
SMILESC=C1CNC(=O)CNC(=O)[C@H](C)NC(=O)C2CCCCN12.CC.CCC
InChIInChI=1S/C14H22N4O3.C3H8.C2H6/c1-9-7-15-12(19)8-16-13(20)10(2)17-14(21)11-5-3-4-6-18(9)11;1-3-2;1-2/h10-11H,1,3-8H2,2H3,(H,15,19)(H,16,20)(H,17,21);3H2,1-2H3;1-2H3/t10-,11?;;/m0../s1
InChIKeyYFVQDURCNOVBPR-KXQUXSGXSA-N
MW368.52 g/mol
LogP1.55
Rot. Bonds

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

ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane (PubChem CID 142041945) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane.

Molecular Properties

Compound Nameethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane
PubChem CID142041945
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Nameethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane
SMILESC=C1CNC(=O)CNC(=O)[C@H](C)NC(=O)C2CCCCN12.CC.CCC
InChIInChI=1S/C14H22N4O3.C3H8.C2H6/c1-9-7-15-12(19)8-16-13(20)10(2)17-14(21)11-5-3-4-6-18(9)11;1-3-2;1-2/h10-11H,1,3-8H2,2H3,(H,15,19)(H,16,20)(H,17,21);3H2,1-2H3;1-2H3/t10-,11?;;/m0../s1
InChIKeyYFVQDURCNOVBPR-KXQUXSGXSA-N
XLogP1.55
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 23515318
N-[2-[1-[2-(heptanoylamino)ethyl]-2-methyl-3-oxopiperazin-1-ium-1-yl]ethyl]heptanamide
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CID 23599854
N,N-bis(prop-2-enyl)piperidine-2-carboxamide
CID 24711394
1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]-4-methyl-5-methylidenepiperazin-2-one
CID 68205326
(3S)-1-[(2S)-6-amino-1-oxo-1-piperazin-1-ylhexan-2-yl]-3-butan-2-yl-4-methyl-5-methylidenepiperazin-2-one
CID 68205342
1-Piperidin-1-yl-3-(prop-1-en-2-ylamino)hexane-1,2-dione
CID 68246083
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
3,6-Bis(4-aminobutyl)-5-methylidenepiperazin-2-one
CID 70648297

Frequently Asked Questions

What is the IUPAC name of ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane?
The IUPAC name of ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane (CID 142041945) is ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane.
What is the SMILES notation for ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane?
The canonical SMILES for ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane is C=C1CNC(=O)CNC(=O)[C@H](C)NC(=O)C2CCCCN12.CC.CCC.
What is the InChIKey of ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane?
The InChIKey is YFVQDURCNOVBPR-KXQUXSGXSA-N. The full InChI is InChI=1S/C14H22N4O3.C3H8.C2H6/c1-9-7-15-12(19)8-16-13(20)10(2)17-14(21)11-5-3-4-6-18(9)11;1-3-2;1-2/h10-11H,1,3-8H2,2H3,(H,15,19)(H,16,20)(H,17,21);3H2,1-2H3;1-2H3/t10-,11?;;/m0../s1.
What are the key properties of ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane?
ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane has a molecular weight of 368.52 g/mol, XLogP of 1.55, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(9S)-9-methyl-2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione;propane is sourced from PubChem (CID 142041945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).