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

C20H37N5O7 — CID 143494239

IUPACmethyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCNC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C20H37N5O7/c1-21-17(26)13-22-5-7-23(14-18(27)30-2)9-11-25(16-20(29)32-4)12-10-24(8-6-22)15-19(28)31-3/h5-16H2,1-4H3,(H,21,26)
InChIKeyKVXMDGHNDBBJGH-UHFFFAOYSA-N
MW459.54 g/mol
LogP-2.53
Rot. Bonds8

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

methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 143494239) has the molecular formula C20H37N5O7 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID143494239
Molecular FormulaC20H37N5O7
Molecular Weight459.54 g/mol
Exact Mass459.27
IUPAC Namemethyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCNC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C20H37N5O7/c1-21-17(26)13-22-5-7-23(14-18(27)30-2)9-11-25(16-20(29)32-4)12-10-24(8-6-22)15-19(28)31-3/h5-16H2,1-4H3,(H,21,26)
InChIKeyKVXMDGHNDBBJGH-UHFFFAOYSA-N
XLogP-2.53
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 143494239) is methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CNC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is KVXMDGHNDBBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O7/c1-21-17(26)13-22-5-7-23(14-18(27)30-2)9-11-25(16-20(29)32-4)12-10-24(8-6-22)15-19(28)31-3/h5-16H2,1-4H3,(H,21,26).
What are the key properties of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 459.54 g/mol, XLogP of -2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 143494239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).