methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

C25H29N3O2 — CID 167151211

IUPACmethyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3Cc3ccccc3)c2C1
InChIInChI=1S/C25H29N3O2/c1-30-25(29)27-15-14-19-12-13-22-23(21(19)17-27)26-24(20-10-6-3-7-11-20)28(22)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,20H,3,6-7,10-11,14-17H2,1H3
InChIKeyWRNBMHYSIVXUDS-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.26
Rot. Bonds3

About methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate

methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (PubChem CID 167151211) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
PubChem CID167151211
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Namemethyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3Cc3ccccc3)c2C1
InChIInChI=1S/C25H29N3O2/c1-30-25(29)27-15-14-19-12-13-22-23(21(19)17-27)26-24(20-10-6-3-7-11-20)28(22)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,20H,3,6-7,10-11,14-17H2,1H3
InChIKeyWRNBMHYSIVXUDS-UHFFFAOYSA-N
XLogP5.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The IUPAC name of methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate (CID 167151211) is methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The canonical SMILES for methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3Cc3ccccc3)c2C1.
What is the InChIKey of methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
The InChIKey is WRNBMHYSIVXUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-30-25(29)27-15-14-19-12-13-22-23(21(19)17-27)26-24(20-10-6-3-7-11-20)28(22)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,20H,3,6-7,10-11,14-17H2,1H3.
What are the key properties of methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate?
methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-cyclohexyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate is sourced from PubChem (CID 167151211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).