7-chloro-2-ethyl-5-methyl-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

C28H26ClN7 — CID 25003241

IUPAC7-chloro-2-ethyl-5-methyl-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(Cl)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1
InChIInChI=1S/C28H26ClN7/c1-4-24-31-26-23(29)13-16(2)30-28(26)36(24)15-18-9-12-22-20(14-18)11-10-19-7-5-6-8-21(19)25(22)17(3)27-32-34-35-33-27/h5-9,12-14H,4,10-11,15H2,1-3H3,(H,32,33,34,35)/b25-17+
InChIKeyCSRRXZOGFFKPHD-KOEQRZSOSA-N
MW496.02 g/mol
LogP5.59
Rot. Bonds4

About 7-chloro-2-ethyl-5-methyl-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

7-chloro-2-ethyl-5-methyl-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 25003241) has the molecular formula C28H26ClN7 and a molecular weight of 496.02 g/mol. Its IUPAC name is 7-chloro-2-ethyl-5-methyl-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 Name7-chloro-2-ethyl-5-methyl-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 CID25003241
Molecular FormulaC28H26ClN7
Molecular Weight496.02 g/mol
Exact Mass495.19
IUPAC Name7-chloro-2-ethyl-5-methyl-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(Cl)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1
InChIInChI=1S/C28H26ClN7/c1-4-24-31-26-23(29)13-16(2)30-28(26)36(24)15-18-9-12-22-20(14-18)11-10-19-7-5-6-8-21(19)25(22)17(3)27-32-34-35-33-27/h5-9,12-14H,4,10-11,15H2,1-3H3,(H,32,33,34,35)/b25-17+
InChIKeyCSRRXZOGFFKPHD-KOEQRZSOSA-N
XLogP5.59
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.59
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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Related Compounds

7-chloro-2-ethyl-5-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-8-yl]methyl]imidazo[4,5-b]pyridine
CID 69019011
2-ethyl-7-methyl-3-[[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 69015723
3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 69016129
1-[[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]benzimidazole
CID 67211130
3-[[(2E)-2-(2,3-dihydro-1H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 163899306
2-cyclopropyl-7-methyl-3-[[(11Z)-11-[1-(2H-tetrazol-5-yl)ethylidene]-6H-benzo[c][1]benzoxepin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 67210983
2-ethyl-7-methoxy-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154480338
3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine-11-carbaldehyde
CID 18998684
2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
CID 69017939
5-chloro-2-ethyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 22418052
(2Z)-2-[8-[(7-chloro-2-ethylimidazo[4,5-b]pyridin-3-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
CID 69019129
3-[1-[6-[(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136649602

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-5-methyl-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 7-chloro-2-ethyl-5-methyl-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 25003241) is 7-chloro-2-ethyl-5-methyl-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 7-chloro-2-ethyl-5-methyl-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 7-chloro-2-ethyl-5-methyl-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(Cl)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(/C)c1nn[nH]n1.
What is the InChIKey of 7-chloro-2-ethyl-5-methyl-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 CSRRXZOGFFKPHD-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H26ClN7/c1-4-24-31-26-23(29)13-16(2)30-28(26)36(24)15-18-9-12-22-20(14-18)11-10-19-7-5-6-8-21(19)25(22)17(3)27-32-34-35-33-27/h5-9,12-14H,4,10-11,15H2,1-3H3,(H,32,33,34,35)/b25-17+.
What are the key properties of 7-chloro-2-ethyl-5-methyl-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?
7-chloro-2-ethyl-5-methyl-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 496.02 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-ethyl-5-methyl-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 25003241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).