methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate

C24H46N6O5 — CID 20775538

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate
SMILESCOC(=O)CN1CCN(CCN2CCN(C)CCN(CC(C)=O)CC2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C24H46N6O5/c1-22(31)19-28-8-6-25(2)5-7-26(11-14-28)9-10-27-12-15-29(20-23(32)34-3)17-18-30(16-13-27)21-24(33)35-4/h5-21H2,1-4H3
InChIKeyYKCKEFDAGALIQW-UHFFFAOYSA-N
MW498.67 g/mol
LogP-1.61
Rot. Bonds9

About methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate

methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate (PubChem CID 20775538) has the molecular formula C24H46N6O5 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate
PubChem CID20775538
Molecular FormulaC24H46N6O5
Molecular Weight498.67 g/mol
Exact Mass498.35
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate
SMILESCOC(=O)CN1CCN(CCN2CCN(C)CCN(CC(C)=O)CC2)CCN(CC(=O)OC)CC1
InChIInChI=1S/C24H46N6O5/c1-22(31)19-28-8-6-25(2)5-7-26(11-14-28)9-10-27-12-15-29(20-23(32)34-3)17-18-30(16-13-27)21-24(33)35-4/h5-21H2,1-4H3
InChIKeyYKCKEFDAGALIQW-UHFFFAOYSA-N
XLogP-1.61
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate (CID 20775538) is methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate is COC(=O)CN1CCN(CCN2CCN(C)CCN(CC(C)=O)CC2)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate?
The InChIKey is YKCKEFDAGALIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N6O5/c1-22(31)19-28-8-6-25(2)5-7-26(11-14-28)9-10-27-12-15-29(20-23(32)34-3)17-18-30(16-13-27)21-24(33)35-4/h5-21H2,1-4H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate has a molecular weight of 498.67 g/mol, XLogP of -1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-7-[2-[4-methyl-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]ethyl]-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 20775538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).