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

C31H42N6O5 — CID 166672398

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

2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide (PubChem CID 166672398) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide
• PubChem CID: 166672398
• Molecular Formula: C31H42N6O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.32
• IUPAC Name: 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide
• SMILES: COCCN(C)c1cc(C(=O)NCC(O)CN2CCc3cc(OCc4ocnc4C)ccc3C2)cc(NC2CCC2)n1
• InChI: InChI=1S/C31H42N6O5/c1-21-28(42-20-33-21)19-41-27-8-7-23-17-37(10-9-22(23)13-27)18-26(38)16-32-31(39)24-14-29(34-25-5-4-6-25)35-30(15-24)36(2)11-12-40-3/h7-8,13-15,20,25-26,38H,4-6,9-12,16-19H2,1-3H3,(H,32,39)(H,34,35)
• InChIKey: FEXXFIWSTWWTBE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 125.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide (CID 166672398) is 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide.

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

The canonical SMILES for 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide is COCCN(C)c1cc(C(=O)NCC(O)CN2CCc3cc(OCc4ocnc4C)ccc3C2)cc(NC2CCC2)n1.

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

The InChIKey is FEXXFIWSTWWTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-21-28(42-20-33-21)19-41-27-8-7-23-17-37(10-9-22(23)13-27)18-26(38)16-32-31(39)24-14-29(34-25-5-4-6-25)35-30(15-24)36(2)11-12-40-3/h7-8,13-15,20,25-26,38H,4-6,9-12,16-19H2,1-3H3,(H,32,39)(H,34,35).

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

2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 3.15, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 166672398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).