4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione

C18H39N9O3 — CID 59409014

IUPAC4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione
SMILESCNCCC1CNC(=O)NC(CCNC)CNC(=O)NC(CCNC)CNC(=O)N1
InChIInChI=1S/C18H39N9O3/c1-19-7-4-13-10-22-17(29)26-15(6-9-21-3)12-24-18(30)27-14(5-8-20-2)11-23-16(28)25-13/h13-15,19-21H,4-12H2,1-3H3,(H2,23,25,28)(H2,22,26,29)(H2,24,27,30)
InChIKeyVWCCJXZTEJVFLM-UHFFFAOYSA-N
MW429.57 g/mol
LogP-2.17
Rot. Bonds9

About 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione

4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione (PubChem CID 59409014) has the molecular formula C18H39N9O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione.

Molecular Properties

Compound Name4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione
PubChem CID59409014
Molecular FormulaC18H39N9O3
Molecular Weight429.57 g/mol
Exact Mass429.32
IUPAC Name4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione
SMILESCNCCC1CNC(=O)NC(CCNC)CNC(=O)NC(CCNC)CNC(=O)N1
InChIInChI=1S/C18H39N9O3/c1-19-7-4-13-10-22-17(29)26-15(6-9-21-3)12-24-18(30)27-14(5-8-20-2)11-23-16(28)25-13/h13-15,19-21H,4-12H2,1-3H3,(H2,23,25,28)(H2,22,26,29)(H2,24,27,30)
InChIKeyVWCCJXZTEJVFLM-UHFFFAOYSA-N
XLogP-2.17
TPSA159.48 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 5-2.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Analyze 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione with MolForge

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Related Compounds

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CID 46867800
1-Propyl-3-[3-[4-[3-(propylcarbamoylamino)propylamino]butylamino]propyl]urea
CID 46867935
1-Propyl-3-[3-[3-[3-(propylcarbamoylamino)propylamino]propylamino]propyl]urea
CID 46868078
1,1',1''-(Nitrilotris(ethane-2,1-diyl))tris(3-butylurea)
CID 101049099
1,1-Bis-(3-methylureido)-3-(1-methylureido)-butan
CID 129647650
Urea,N''-(1,2-diethyl-1,2-ethanediyl)bis-
CID 320634
1-N,4-N,7-N,10-N-tetrabutyl-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxamide
CID 10531072
1-N,7-N-dibutyl-1,4,7,10-tetrazacyclododecane-1,7-dicarboxamide
CID 10642926
(4S,9S,14S)-4,9,14-trimethyl-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione
CID 9814839
(4S,9S,14R)-4,9,14-trimethyl-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione
CID 9814840
1,4,6,9,11,14,16,19-Octamethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone
CID 10161462
4,9,14,19-Tetramethyl-1,3,6,8,11,13,16,18-octazacycloicosane-2,7,12,17-tetrone
CID 10294424

Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione?
The IUPAC name of 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione (CID 59409014) is 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione.
What is the SMILES notation for 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione?
The canonical SMILES for 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione is CNCCC1CNC(=O)NC(CCNC)CNC(=O)NC(CCNC)CNC(=O)N1.
What is the InChIKey of 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione?
The InChIKey is VWCCJXZTEJVFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N9O3/c1-19-7-4-13-10-22-17(29)26-15(6-9-21-3)12-24-18(30)27-14(5-8-20-2)11-23-16(28)25-13/h13-15,19-21H,4-12H2,1-3H3,(H2,23,25,28)(H2,22,26,29)(H2,24,27,30).
What are the key properties of 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione?
4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione has a molecular weight of 429.57 g/mol, XLogP of -2.17, 9 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris[2-(methylamino)ethyl]-1,3,6,8,11,13-hexazacyclopentadecane-2,7,12-trione is sourced from PubChem (CID 59409014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).