[1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate

C26H24ClN3O3 — CID 67142776

About [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate

[1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate (PubChem CID 67142776) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate
• PubChem CID: 67142776
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate
• SMILES: Cc1c(C)n(Cc2cccc(Cl)c2)c2c(N3CCc4ccccc4C3)nc(OC(=O)O)cc12
• InChI: InChI=1S/C26H24ClN3O3/c1-16-17(2)30(14-18-6-5-9-21(27)12-18)24-22(16)13-23(33-26(31)32)28-25(24)29-11-10-19-7-3-4-8-20(19)15-29/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,31,32)
• InChIKey: YQCKOILXPIKEEJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate?

The IUPAC name of [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate (CID 67142776) is [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate.

What is the SMILES notation for [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate?

The canonical SMILES for [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate is Cc1c(C)n(Cc2cccc(Cl)c2)c2c(N3CCc4ccccc4C3)nc(OC(=O)O)cc12.

What is the InChIKey of [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate?

The InChIKey is YQCKOILXPIKEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-16-17(2)30(14-18-6-5-9-21(27)12-18)24-22(16)13-23(33-26(31)32)28-25(24)29-11-10-19-7-3-4-8-20(19)15-29/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,31,32).

What are the key properties of [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate?

[1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate has a molecular weight of 461.95 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-chlorophenyl)methyl]-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67142776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).