methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C20H36N4O8 — CID 58883051

IUPACmethyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C20H36N4O8/c1-29-17(25)13-21-5-7-22(14-18(26)30-2)9-11-24(16-20(28)32-4)12-10-23(8-6-21)15-19(27)31-3/h5-16H2,1-4H3
InChIKeyYONVIDMBRWQUPA-UHFFFAOYSA-N
MW460.53 g/mol
LogP-2.10
Rot. Bonds8

About methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58883051) has the molecular formula C20H36N4O8 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID58883051
Molecular FormulaC20H36N4O8
Molecular Weight460.53 g/mol
Exact Mass460.25
IUPAC Namemethyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C20H36N4O8/c1-29-17(25)13-21-5-7-22(14-18(26)30-2)9-11-24(16-20(28)32-4)12-10-23(8-6-21)15-19(27)31-3/h5-16H2,1-4H3
InChIKeyYONVIDMBRWQUPA-UHFFFAOYSA-N
XLogP-2.10
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58883051) is methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is COC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is YONVIDMBRWQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O8/c1-29-17(25)13-21-5-7-22(14-18(26)30-2)9-11-24(16-20(28)32-4)12-10-23(8-6-21)15-19(27)31-3/h5-16H2,1-4H3.
What are the key properties of methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 460.53 g/mol, XLogP of -2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).