2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine

C29H29N7 — CID 25003600

IUPAC2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1
InChIInChI=1S/C29H29N7/c1-5-25-31-27-17(2)14-18(3)30-29(27)36(25)16-20-10-13-24-22(15-20)12-11-21-8-6-7-9-23(21)26(24)19(4)28-32-34-35-33-28/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,32,33,34,35)/b26-19+
InChIKeyVJRUFEVPBAFDQS-LGUFXXKBSA-N
MW475.60 g/mol
LogP5.25
Rot. Bonds4

About 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 25003600) has the molecular formula C29H29N7 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine
PubChem CID25003600
Molecular FormulaC29H29N7
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1
InChIInChI=1S/C29H29N7/c1-5-25-31-27-17(2)14-18(3)30-29(27)36(25)16-20-10-13-24-22(15-20)12-11-21-8-6-7-9-23(21)26(24)19(4)28-32-34-35-33-28/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,32,33,34,35)/b26-19+
InChIKeyVJRUFEVPBAFDQS-LGUFXXKBSA-N
XLogP5.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine (CID 25003600) is 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is VJRUFEVPBAFDQS-LGUFXXKBSA-N. The full InChI is InChI=1S/C29H29N7/c1-5-25-31-27-17(2)14-18(3)30-29(27)36(25)16-20-10-13-24-22(15-20)12-11-21-8-6-7-9-23(21)26(24)19(4)28-32-34-35-33-28/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,32,33,34,35)/b26-19+.
What are the key properties of 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine?
2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 475.60 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dimethyl-3-[[(2E)-2-[1-(2H-tetrazol-5-yl)ethylidene]-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 25003600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).