3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C23H32N4O2 — CID 45165339

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45165339) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
• PubChem CID: 45165339
• Molecular Formula: C23H32N4O2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.25
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
• SMILES: CC(C)OCCNC1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1
• InChI: InChI=1S/C23H32N4O2/c1-16(2)29-13-11-24-19-8-9-21-20(14-19)22(25-26(21)3)23(28)27-12-10-17-6-4-5-7-18(17)15-27/h4-7,16,19,24H,8-15H2,1-3H3
• InChIKey: GOHQMWUHNUPAQQ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45165339) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is CC(C)OCCNC1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1.

What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?

The InChIKey is GOHQMWUHNUPAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(2)29-13-11-24-19-8-9-21-20(14-19)22(25-26(21)3)23(28)27-12-10-17-6-4-5-7-18(17)15-27/h4-7,16,19,24H,8-15H2,1-3H3.

What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?

3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45165339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).