cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone

C27H33N3O — CID 67142304

About cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone

cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone (PubChem CID 67142304) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone
• PubChem CID: 67142304
• Molecular Formula: C27H33N3O
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.26
• IUPAC Name: cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone
• SMILES: CCn1c(C)c(C)c2cc(C(=O)C3CCCCC3)nc(N3CCc4ccccc4C3)c21
• InChI: InChI=1S/C27H33N3O/c1-4-30-19(3)18(2)23-16-24(26(31)21-11-6-5-7-12-21)28-27(25(23)30)29-15-14-20-10-8-9-13-22(20)17-29/h8-10,13,16,21H,4-7,11-12,14-15,17H2,1-3H3
• InChIKey: QRXIGOFHOYYJPY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone?

The IUPAC name of cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone (CID 67142304) is cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone.

What is the SMILES notation for cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone?

The canonical SMILES for cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone is CCn1c(C)c(C)c2cc(C(=O)C3CCCCC3)nc(N3CCc4ccccc4C3)c21.

What is the InChIKey of cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone?

The InChIKey is QRXIGOFHOYYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-4-30-19(3)18(2)23-16-24(26(31)21-11-6-5-7-12-21)28-27(25(23)30)29-15-14-20-10-8-9-13-22(20)17-29/h8-10,13,16,21H,4-7,11-12,14-15,17H2,1-3H3.

What are the key properties of cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone?

cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone has a molecular weight of 415.58 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]methanone is sourced from PubChem (CID 67142304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).