dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate

C32H48N4O12 — CID 146366430

IUPACdimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1CCN(C(CCC(=O)OC)C(=O)OC)Cc2cccc(n2)CN(C(CCC(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C32H48N4O12/c1-43-27(37)13-10-24(30(40)46-4)34-16-18-35(25(31(41)47-5)11-14-28(38)44-2)20-22-8-7-9-23(33-22)21-36(19-17-34)26(32(42)48-6)12-15-29(39)45-3/h7-9,24-26H,10-21H2,1-6H3
InChIKeyHZMJLUADDZQEQE-UHFFFAOYSA-N
MW680.75 g/mol
LogP0.49
Rot. Bonds15

About dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate

dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate (PubChem CID 146366430) has the molecular formula C32H48N4O12 and a molecular weight of 680.75 g/mol. Its IUPAC name is dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
PubChem CID146366430
Molecular FormulaC32H48N4O12
Molecular Weight680.75 g/mol
Exact Mass680.33
IUPAC Namedimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N1CCN(C(CCC(=O)OC)C(=O)OC)Cc2cccc(n2)CN(C(CCC(=O)OC)C(=O)OC)CC1
InChIInChI=1S/C32H48N4O12/c1-43-27(37)13-10-24(30(40)46-4)34-16-18-35(25(31(41)47-5)11-14-28(38)44-2)20-22-8-7-9-23(33-22)21-36(19-17-34)26(32(42)48-6)12-15-29(39)45-3/h7-9,24-26H,10-21H2,1-6H3
InChIKeyHZMJLUADDZQEQE-UHFFFAOYSA-N
XLogP0.49
TPSA180.41 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate?
The IUPAC name of dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate (CID 146366430) is dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate.
What is the SMILES notation for dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate?
The canonical SMILES for dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate is COC(=O)CCC(C(=O)OC)N1CCN(C(CCC(=O)OC)C(=O)OC)Cc2cccc(n2)CN(C(CCC(=O)OC)C(=O)OC)CC1.
What is the InChIKey of dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate?
The InChIKey is HZMJLUADDZQEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O12/c1-43-27(37)13-10-24(30(40)46-4)34-16-18-35(25(31(41)47-5)11-14-28(38)44-2)20-22-8-7-9-23(33-22)21-36(19-17-34)26(32(42)48-6)12-15-29(39)45-3/h7-9,24-26H,10-21H2,1-6H3.
What are the key properties of dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate?
dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate has a molecular weight of 680.75 g/mol, XLogP of 0.49, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3,9-bis(1,5-dimethoxy-1,5-dioxopentan-2-yl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]pentanedioate is sourced from PubChem (CID 146366430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).