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

C28H33FN4O4 — CID 160856212

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

2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 160856212) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 160856212
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1cc(CC3CCC3)ncc1F)C2
• InChI: InChI=1S/C28H33FN4O4/c1-18-27(37-17-32-18)16-36-24-6-5-21-14-33(8-7-20(21)10-24)15-23(34)12-31-28(35)25-11-22(30-13-26(25)29)9-19-3-2-4-19/h5-6,10-11,13,17,19,23,34H,2-4,7-9,12,14-16H2,1H3,(H,31,35)/t23-/m0/s1
• InChIKey: SJWXGMPWQHYBEO-QHCPKHFHSA-N
• XLogP: 3.59
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 160856212) is 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cc1ncoc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1cc(CC3CCC3)ncc1F)C2.

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

The InChIKey is SJWXGMPWQHYBEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-18-27(37-17-32-18)16-36-24-6-5-21-14-33(8-7-20(21)10-24)15-23(34)12-31-28(35)25-11-22(30-13-26(25)29)9-19-3-2-4-19/h5-6,10-11,13,17,19,23,34H,2-4,7-9,12,14-16H2,1H3,(H,31,35)/t23-/m0/s1.

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

2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylmethyl)-5-fluoro-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 160856212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).