dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate

C20H34N4O8 — CID 22495460

IUPACdimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)N1CCN2CCN(CC1)CCN(C(C(=O)OC)C(=O)OC)CC2
InChIInChI=1S/C20H34N4O8/c1-29-17(25)15(18(26)30-2)23-11-7-21-5-6-22(8-12-23)10-14-24(13-9-21)16(19(27)31-3)20(28)32-4/h15-16H,5-14H2,1-4H3
InChIKeySORDBUVFYHNDFF-UHFFFAOYSA-N
MW458.51 g/mol
LogP-2.35
Rot. Bonds6

About dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate

dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate (PubChem CID 22495460) has the molecular formula C20H34N4O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate
PubChem CID22495460
Molecular FormulaC20H34N4O8
Molecular Weight458.51 g/mol
Exact Mass458.24
IUPAC Namedimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)N1CCN2CCN(CC1)CCN(C(C(=O)OC)C(=O)OC)CC2
InChIInChI=1S/C20H34N4O8/c1-29-17(25)15(18(26)30-2)23-11-7-21-5-6-22(8-12-23)10-14-24(13-9-21)16(19(27)31-3)20(28)32-4/h15-16H,5-14H2,1-4H3
InChIKeySORDBUVFYHNDFF-UHFFFAOYSA-N
XLogP-2.35
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 5-2.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate (CID 22495460) is dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate is COC(=O)C(C(=O)OC)N1CCN2CCN(CC1)CCN(C(C(=O)OC)C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate?
The InChIKey is SORDBUVFYHNDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O8/c1-29-17(25)15(18(26)30-2)23-11-7-21-5-6-22(8-12-23)10-14-24(13-9-21)16(19(27)31-3)20(28)32-4/h15-16H,5-14H2,1-4H3.
What are the key properties of dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate?
dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate has a molecular weight of 458.51 g/mol, XLogP of -2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[10-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanedioate is sourced from PubChem (CID 22495460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).