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

C27H34N6O3 — CID 162458233

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 162458233) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 162458233
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
• InChI: InChI=1S/C27H34N6O3/c1-32-23(8-11-30-32)18-36-25-6-5-21-16-33(12-9-19(21)13-25)17-24(34)15-29-27(35)20-7-10-28-26(14-20)31-22-3-2-4-22/h5-8,10-11,13-14,22,24,34H,2-4,9,12,15-18H2,1H3,(H,28,31)(H,29,35)/t24-/m0/s1
• InChIKey: GFGQHCBSGMMJNF-DEOSSOPVSA-N
• XLogP: 2.51
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 162458233) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2.

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

The InChIKey is GFGQHCBSGMMJNF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-32-23(8-11-30-32)18-36-25-6-5-21-16-33(12-9-19(21)13-25)17-24(34)15-29-27(35)20-7-10-28-26(14-20)31-22-3-2-4-22/h5-8,10-11,13-14,22,24,34H,2-4,9,12,15-18H2,1H3,(H,28,31)(H,29,35)/t24-/m0/s1.

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 162458233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).