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

C28H36N6O3 — CID 162458156

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

4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide (PubChem CID 162458156) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide
• PubChem CID: 162458156
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide
• SMILES: Cc1c(OCc2ccnn2C)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(NC3CCC3)ccn1)C2
• InChI: InChI=1S/C28H36N6O3/c1-19-25-10-13-34(16-20(25)6-7-27(19)37-18-23-9-12-31-33(23)2)17-24(35)15-30-28(36)26-14-22(8-11-29-26)32-21-4-3-5-21/h6-9,11-12,14,21,24,35H,3-5,10,13,15-18H2,1-2H3,(H,29,32)(H,30,36)/t24-/m0/s1
• InChIKey: BRKGSSIKVMHREU-DEOSSOPVSA-N
• XLogP: 2.82
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide (CID 162458156) is 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide is Cc1c(OCc2ccnn2C)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(NC3CCC3)ccn1)C2.

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

The InChIKey is BRKGSSIKVMHREU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19-25-10-13-34(16-20(25)6-7-27(19)37-18-23-9-12-31-33(23)2)17-24(35)15-30-28(36)26-14-22(8-11-29-26)32-21-4-3-5-21/h6-9,11-12,14,21,24,35H,3-5,10,13,15-18H2,1-2H3,(H,29,32)(H,30,36)/t24-/m0/s1.

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

4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 162458156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).