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

C28H35N5O3 — CID 158892245

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

2-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 158892245) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 158892245
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 2-(cyclobutylmethyl)-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(CC3CCC3)c1)C2
• InChI: InChI=1S/C28H35N5O3/c1-32-25(8-11-31-32)19-36-27-6-5-23-17-33(12-9-21(23)15-27)18-26(34)16-30-28(35)22-7-10-29-24(14-22)13-20-3-2-4-20/h5-8,10-11,14-15,20,26,34H,2-4,9,12-13,16-19H2,1H3,(H,30,35)/t26-/m0/s1
• InChIKey: WRJRBQCAVSXIMA-SANMLTNESA-N
• XLogP: 2.89
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-N-[(2S)-2-hydroxy-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 158892245) is 2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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(CC3CCC3)c1)C2.

What is the InChIKey of 2-(cyclobutylmethyl)-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 WRJRBQCAVSXIMA-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N5O3/c1-32-25(8-11-31-32)19-36-27-6-5-23-17-33(12-9-21(23)15-27)18-26(34)16-30-28(35)22-7-10-29-24(14-22)13-20-3-2-4-20/h5-8,10-11,14-15,20,26,34H,2-4,9,12-13,16-19H2,1H3,(H,30,35)/t26-/m0/s1.

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

2-(cyclobutylmethyl)-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 489.62 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylmethyl)-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 158892245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).