dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate

C34H30N6O6 — CID 101487960

IUPACdipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate
SMILESCCCOC(=O)C12NC(=O)N3Cc4c(C#Cc5ccncc5)ccc(C#Cc5ccncc5)c4CN(C(=O)N1)C32C(=O)OCCC
InChIInChI=1S/C34H30N6O6/c1-3-19-45-29(41)33-34(30(42)46-20-4-2)39(31(43)37-33)21-27-25(7-5-23-11-15-35-16-12-23)9-10-26(8-6-24-13-17-36-18-14-24)28(27)22-40(34)32(44)38-33/h9-18H,3-4,19-22H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyYIXUBAIDKZQAJL-UHFFFAOYSA-N
MW618.65 g/mol
LogP2.64
Rot. Bonds6

About dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate

dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate (PubChem CID 101487960) has the molecular formula C34H30N6O6 and a molecular weight of 618.65 g/mol. Its IUPAC name is dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate.

Molecular Properties

Compound Namedipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate
PubChem CID101487960
Molecular FormulaC34H30N6O6
Molecular Weight618.65 g/mol
Exact Mass618.22
IUPAC Namedipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate
SMILESCCCOC(=O)C12NC(=O)N3Cc4c(C#Cc5ccncc5)ccc(C#Cc5ccncc5)c4CN(C(=O)N1)C32C(=O)OCCC
InChIInChI=1S/C34H30N6O6/c1-3-19-45-29(41)33-34(30(42)46-20-4-2)39(31(43)37-33)21-27-25(7-5-23-11-15-35-16-12-23)9-10-26(8-6-24-13-17-36-18-14-24)28(27)22-40(34)32(44)38-33/h9-18H,3-4,19-22H2,1-2H3,(H,37,43)(H,38,44)
InChIKeyYIXUBAIDKZQAJL-UHFFFAOYSA-N
XLogP2.64
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate?
The IUPAC name of dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate (CID 101487960) is dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate.
What is the SMILES notation for dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate?
The canonical SMILES for dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate is CCCOC(=O)C12NC(=O)N3Cc4c(C#Cc5ccncc5)ccc(C#Cc5ccncc5)c4CN(C(=O)N1)C32C(=O)OCCC.
What is the InChIKey of dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate?
The InChIKey is YIXUBAIDKZQAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O6/c1-3-19-45-29(41)33-34(30(42)46-20-4-2)39(31(43)37-33)21-27-25(7-5-23-11-15-35-16-12-23)9-10-26(8-6-24-13-17-36-18-14-24)28(27)22-40(34)32(44)38-33/h9-18H,3-4,19-22H2,1-2H3,(H,37,43)(H,38,44).
What are the key properties of dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate?
dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate has a molecular weight of 618.65 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate is sourced from PubChem (CID 101487960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).