[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

C28H38ClN5O — CID 67141066

About [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 67141066) has the molecular formula C28H38ClN5O and a molecular weight of 496.10 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• PubChem CID: 67141066
• Molecular Formula: C28H38ClN5O
• Molecular Weight: 496.10 g/mol
• Exact Mass: 495.28
• IUPAC Name: [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• SMILES: Cc1c(C)n(CC(C)C)c2c(N3CCc4ccccc4C3)nc(C(=O)N3CCN(C)CC3)cc12.Cl
• InChI: InChI=1S/C28H37N5O.ClH/c1-19(2)17-33-21(4)20(3)24-16-25(28(34)31-14-12-30(5)13-15-31)29-27(26(24)33)32-11-10-22-8-6-7-9-23(22)18-32;/h6-9,16,19H,10-15,17-18H2,1-5H3;1H
• InChIKey: OSSZFTHKHRHXAS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.10
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 67141066) is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

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

The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is Cc1c(C)n(CC(C)C)c2c(N3CCc4ccccc4C3)nc(C(=O)N3CCN(C)CC3)cc12.Cl.

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

The InChIKey is OSSZFTHKHRHXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O.ClH/c1-19(2)17-33-21(4)20(3)24-16-25(28(34)31-14-12-30(5)13-15-31)29-27(26(24)33)32-11-10-22-8-6-7-9-23(22)18-32;/h6-9,16,19H,10-15,17-18H2,1-5H3;1H.

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

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 496.10 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 67141066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).