benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate

C32H31BrClN5O4 — CID 175953447

About benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate

benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate (PubChem CID 175953447) has the molecular formula C32H31BrClN5O4 and a molecular weight of 664.99 g/mol. Its IUPAC name is benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate
• PubChem CID: 175953447
• Molecular Formula: C32H31BrClN5O4
• Molecular Weight: 664.99 g/mol
• Exact Mass: 663.12
• IUPAC Name: benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate
• SMILES: Cc1cc(C(C)Oc2ccc(Cl)nc2Br)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C32H31BrClN5O4/c1-19-15-23(20(2)43-26-9-10-27(34)36-29(26)33)28-24(16-19)31(40)37(3)30-25(28)17-35-39(30)22-11-13-38(14-12-22)32(41)42-18-21-7-5-4-6-8-21/h4-10,15-17,20,22H,11-14,18H2,1-3H3
• InChIKey: MXQFHQJGFVHEHZ-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 91.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.99
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate (CID 175953447) is benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate is Cc1cc(C(C)Oc2ccc(Cl)nc2Br)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

The InChIKey is MXQFHQJGFVHEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrClN5O4/c1-19-15-23(20(2)43-26-9-10-27(34)36-29(26)33)28-24(16-19)31(40)37(3)30-25(28)17-35-39(30)22-11-13-38(14-12-22)32(41)42-18-21-7-5-4-6-8-21/h4-10,15-17,20,22H,11-14,18H2,1-3H3.

What are the key properties of benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate has a molecular weight of 664.99 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[9-[1-[(2-bromo-6-chloro-3-pyridinyl)oxy]ethyl]-4,7-dimethyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175953447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).