[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride

C29H37ClN4O — CID 67141672

About [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 67141672) has the molecular formula C29H37ClN4O and a molecular weight of 493.10 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

• Compound Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
• PubChem CID: 67141672
• Molecular Formula: C29H37ClN4O
• Molecular Weight: 493.10 g/mol
• Exact Mass: 492.27
• IUPAC Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
• SMILES: CC(C)=CCn1c(C)c(C)c2cc(C(=O)N3CCCCC3)nc(N3CCc4ccccc4C3)c21.Cl
• InChI: InChI=1S/C29H36N4O.ClH/c1-20(2)12-17-33-22(4)21(3)25-18-26(29(34)31-14-8-5-9-15-31)30-28(27(25)33)32-16-13-23-10-6-7-11-24(23)19-32;/h6-7,10-12,18H,5,8-9,13-17,19H2,1-4H3;1H
• InChIKey: XBAHTJYMLAIDFK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.10
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride (CID 67141672) is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride.

What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride is CC(C)=CCn1c(C)c(C)c2cc(C(=O)N3CCCCC3)nc(N3CCc4ccccc4C3)c21.Cl.

What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The InChIKey is XBAHTJYMLAIDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O.ClH/c1-20(2)12-17-33-22(4)21(3)25-18-26(29(34)31-14-8-5-9-15-31)30-28(27(25)33)32-16-13-23-10-6-7-11-24(23)19-32;/h6-7,10-12,18H,5,8-9,13-17,19H2,1-4H3;1H.

What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 493.10 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(3-methylbut-2-enyl)pyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 67141672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).