4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine

C21H25N3 — CID 129262154

IUPAC4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
SMILESCc1nc(-c2ccccc2)c(C2=CC=NC3CCCCCC23)n1C
InChIInChI=1S/C21H25N3/c1-15-23-20(16-9-5-3-6-10-16)21(24(15)2)18-13-14-22-19-12-8-4-7-11-17(18)19/h3,5-6,9-10,13-14,17,19H,4,7-8,11-12H2,1-2H3
InChIKeyDEFBGSILCAWHPX-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.81
Rot. Bonds2

About 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine

4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine (PubChem CID 129262154) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
PubChem CID129262154
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine
SMILESCc1nc(-c2ccccc2)c(C2=CC=NC3CCCCCC23)n1C
InChIInChI=1S/C21H25N3/c1-15-23-20(16-9-5-3-6-10-16)21(24(15)2)18-13-14-22-19-12-8-4-7-11-17(18)19/h3,5-6,9-10,13-14,17,19H,4,7-8,11-12H2,1-2H3
InChIKeyDEFBGSILCAWHPX-UHFFFAOYSA-N
XLogP4.81
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The IUPAC name of 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine (CID 129262154) is 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The canonical SMILES for 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine is Cc1nc(-c2ccccc2)c(C2=CC=NC3CCCCCC23)n1C.
What is the InChIKey of 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
The InChIKey is DEFBGSILCAWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-15-23-20(16-9-5-3-6-10-16)21(24(15)2)18-13-14-22-19-12-8-4-7-11-17(18)19/h3,5-6,9-10,13-14,17,19H,4,7-8,11-12H2,1-2H3.
What are the key properties of 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine?
4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine has a molecular weight of 319.45 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-5-phenylimidazol-4-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridine is sourced from PubChem (CID 129262154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).