2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

C31H39N5O4 — CID 166672478

About 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 166672478) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 166672478
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCC3C3CCC3)c1)C2
• InChI: InChI=1S/C31H39N5O4/c1-20-26-10-12-36(16-23(26)5-8-29(20)39-18-25-15-32-19-40-25)17-24(37)14-34-31(38)22-9-11-33-30(13-22)35-28-7-6-27(28)21-3-2-4-21/h5,8-9,11,13,15,19,21,24,27-28,37H,2-4,6-7,10,12,14,16-18H2,1H3,(H,33,35)(H,34,38)
• InChIKey: WXSXSEHNTWFGQM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The IUPAC name of 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 166672478) is 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1ccnc(NC3CCC3C3CCC3)c1)C2.

What is the InChIKey of 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

The InChIKey is WXSXSEHNTWFGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-20-26-10-12-36(16-23(26)5-8-29(20)39-18-25-15-32-19-40-25)17-24(37)14-34-31(38)22-9-11-33-30(13-22)35-28-7-6-27(28)21-3-2-4-21/h5,8-9,11,13,15,19,21,24,27-28,37H,2-4,6-7,10,12,14,16-18H2,1H3,(H,33,35)(H,34,38).

What are the key properties of 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?

2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclobutylcyclobutyl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 166672478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).