6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C26H30N4O3 — CID 86938687

About 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 86938687) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 86938687
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC(C)c1noc2nc(C3CC3)cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)c12
• InChI: InChI=1S/C26H30N4O3/c1-16(2)24-23-20(14-21(18-9-10-18)28-26(23)33-29-24)25(32)27-12-5-8-22(31)30-13-11-17-6-3-4-7-19(17)15-30/h3-4,6-7,14,16,18H,5,8-13,15H2,1-2H3,(H,27,32)
• InChIKey: UVYNFHYVEQQNLY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.32
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 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 86938687) is 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CC(C)c1noc2nc(C3CC3)cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)c12.

What is the InChIKey of 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is UVYNFHYVEQQNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16(2)24-23-20(14-21(18-9-10-18)28-26(23)33-29-24)25(32)27-12-5-8-22(31)30-13-11-17-6-3-4-7-19(17)15-30/h3-4,6-7,14,16,18H,5,8-13,15H2,1-2H3,(H,27,32).

What are the key properties of 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 86938687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).