3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione

C23H40N4O5 — CID 59755006

IUPAC3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione
SMILESCC(=O)CC(C(C)=O)N1CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C23H40N4O5/c1-18(28)14-23(22(5)32)27-12-10-25(16-20(3)30)8-6-24(15-19(2)29)7-9-26(11-13-27)17-21(4)31/h23H,6-17H2,1-5H3
InChIKeyJPXXVRDULDPMKY-UHFFFAOYSA-N
MW452.60 g/mol
LogP-0.09
Rot. Bonds10

About 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione

3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione (PubChem CID 59755006) has the molecular formula C23H40N4O5 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione.

Molecular Properties

Compound Name3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione
PubChem CID59755006
Molecular FormulaC23H40N4O5
Molecular Weight452.60 g/mol
Exact Mass452.30
IUPAC Name3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione
SMILESCC(=O)CC(C(C)=O)N1CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C23H40N4O5/c1-18(28)14-23(22(5)32)27-12-10-25(16-20(3)30)8-6-24(15-19(2)29)7-9-26(11-13-27)17-21(4)31/h23H,6-17H2,1-5H3
InChIKeyJPXXVRDULDPMKY-UHFFFAOYSA-N
XLogP-0.09
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione with MolForge

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Related Compounds

5-isocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one;5-isothiocyanato-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentan-2-one
CID 90879164
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium
CID 58583102
[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate
CID 58942225
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4-(2-cyclobutyl-2-oxoethyl)-7-(1-nitroso-1,4-dioxopentan-2-yl)-1,4,7-triazonan-1-yl]acetic acid
CID 167218345
ethane;1-piperidin-1-ylpropan-2-one
CID 90726504
1-(18O)morpholin-4-yl(113C)propan-2-one
CID 58823345
1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346
3-(4-methylpiperazin-1-yl)pentan-2-one
CID 173103294
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856

Frequently Asked Questions

What is the IUPAC name of 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione?
The IUPAC name of 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione (CID 59755006) is 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione.
What is the SMILES notation for 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione?
The canonical SMILES for 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione is CC(=O)CC(C(C)=O)N1CCN(CC(C)=O)CCN(CC(C)=O)CCN(CC(C)=O)CC1.
What is the InChIKey of 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione?
The InChIKey is JPXXVRDULDPMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O5/c1-18(28)14-23(22(5)32)27-12-10-25(16-20(3)30)8-6-24(15-19(2)29)7-9-26(11-13-27)17-21(4)31/h23H,6-17H2,1-5H3.
What are the key properties of 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione?
3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione has a molecular weight of 452.60 g/mol, XLogP of -0.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione is sourced from PubChem (CID 59755006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).