ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

C23H40N4O7 — CID 58173696

IUPACethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC=CC(=O)N1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C23H40N4O7/c1-5-20(28)27-15-13-25(18-22(30)33-7-3)11-9-24(17-21(29)32-6-2)10-12-26(14-16-27)19-23(31)34-8-4/h5H,1,6-19H2,2-4H3
InChIKeyRHWGGCGCYCAPID-UHFFFAOYSA-N
MW484.59 g/mol
LogP-0.39
Rot. Bonds10

About ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58173696) has the molecular formula C23H40N4O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID58173696
Molecular FormulaC23H40N4O7
Molecular Weight484.59 g/mol
Exact Mass484.29
IUPAC Nameethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC=CC(=O)N1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C23H40N4O7/c1-5-20(28)27-15-13-25(18-22(30)33-7-3)11-9-24(17-21(29)32-6-2)10-12-26(14-16-27)19-23(31)34-8-4/h5H,1,6-19H2,2-4H3
InChIKeyRHWGGCGCYCAPID-UHFFFAOYSA-N
XLogP-0.39
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58173696) is ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is C=CC(=O)N1CCN(CC(=O)OCC)CCN(CC(=O)OCC)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is RHWGGCGCYCAPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O7/c1-5-20(28)27-15-13-25(18-22(30)33-7-3)11-9-24(17-21(29)32-6-2)10-12-26(14-16-27)19-23(31)34-8-4/h5H,1,6-19H2,2-4H3.
What are the key properties of ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 484.59 g/mol, XLogP of -0.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,10-bis(2-ethoxy-2-oxoethyl)-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58173696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).