2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C31H37ClFN5 — CID 67141702

About 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 67141702) has the molecular formula C31H37ClFN5 and a molecular weight of 534.12 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
• PubChem CID: 67141702
• Molecular Formula: C31H37ClFN5
• Molecular Weight: 534.12 g/mol
• Exact Mass: 533.27
• IUPAC Name: 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride
• SMILES: Cc1c(C)n(Cc2ccc(F)cc2)c2c(N3CCc4ccccc4C3)nc(CN3CCN(C)CC3)cc12.Cl
• InChI: InChI=1S/C31H36FN5.ClH/c1-22-23(2)37(19-24-8-10-27(32)11-9-24)30-29(22)18-28(21-35-16-14-34(3)15-17-35)33-31(30)36-13-12-25-6-4-5-7-26(25)20-36;/h4-11,18H,12-17,19-21H2,1-3H3;1H
• InChIKey: KLXISPSJHULKFJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 27.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.12
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 67141702) is 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

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

The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1c(C)n(Cc2ccc(F)cc2)c2c(N3CCc4ccccc4C3)nc(CN3CCN(C)CC3)cc12.Cl.

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

The InChIKey is KLXISPSJHULKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5.ClH/c1-22-23(2)37(19-24-8-10-27(32)11-9-24)30-29(22)18-28(21-35-16-14-34(3)15-17-35)33-31(30)36-13-12-25-6-4-5-7-26(25)20-36;/h4-11,18H,12-17,19-21H2,1-3H3;1H.

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

2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 534.12 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-fluorophenyl)methyl]-2,3-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 67141702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).