2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine

C28H29N7 — CID 19008934

IUPAC2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1C1CCCCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C28H29N7/c1-4-25-30-26-17(2)15-18(3)29-28(26)35(25)24-12-8-5-9-19-16-20(13-14-22(19)24)21-10-6-7-11-23(21)27-31-33-34-32-27/h6-7,10-11,13-16,24H,4-5,8-9,12H2,1-3H3,(H,31,32,33,34)
InChIKeyBJTWWNJONOUSPU-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.77
Rot. Bonds4

About 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine (PubChem CID 19008934) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine
PubChem CID19008934
Molecular FormulaC28H29N7
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC Name2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1C1CCCCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21
InChIInChI=1S/C28H29N7/c1-4-25-30-26-17(2)15-18(3)29-28(26)35(25)24-12-8-5-9-19-16-20(13-14-22(19)24)21-10-6-7-11-23(21)27-31-33-34-32-27/h6-7,10-11,13-16,24H,4-5,8-9,12H2,1-3H3,(H,31,32,33,34)
InChIKeyBJTWWNJONOUSPU-UHFFFAOYSA-N
XLogP5.77
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine (CID 19008934) is 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1C1CCCCc2cc(-c3ccccc3-c3nn[nH]n3)ccc21.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine?
The InChIKey is BJTWWNJONOUSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c1-4-25-30-26-17(2)15-18(3)29-28(26)35(25)24-12-8-5-9-19-16-20(13-14-22(19)24)21-10-6-7-11-23(21)27-31-33-34-32-27/h6-7,10-11,13-16,24H,4-5,8-9,12H2,1-3H3,(H,31,32,33,34).
What are the key properties of 2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine?
2-ethyl-5,7-dimethyl-3-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine has a molecular weight of 463.59 g/mol, XLogP of 5.77, 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-[2-[2-(2H-tetrazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 19008934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).