2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

C30H37FN6O5 — CID 166672133

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (PubChem CID 166672133) has the molecular formula C30H37FN6O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
• PubChem CID: 166672133
• Molecular Formula: C30H37FN6O5
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.28
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)c(F)cc4C3)ccn2)CC1
• InChI: InChI=1S/C30H37FN6O5/c1-19-28(42-18-34-19)17-41-27-12-21-4-8-36(15-23(21)11-26(27)31)16-25(39)14-33-30(40)22-3-7-32-29(13-22)35-24-5-9-37(10-6-24)20(2)38/h3,7,11-13,18,24-25,39H,4-6,8-10,14-17H2,1-2H3,(H,32,35)(H,33,40)
• InChIKey: KCEXVGHMOCRVAF-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (CID 166672133) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)c(F)cc4C3)ccn2)CC1.

What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

The InChIKey is KCEXVGHMOCRVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O5/c1-19-28(42-18-34-19)17-41-27-12-21-4-8-36(15-23(21)11-26(27)31)16-25(39)14-33-30(40)22-3-7-32-29(13-22)35-24-5-9-37(10-6-24)20(2)38/h3,7,11-13,18,24-25,39H,4-6,8-10,14-17H2,1-2H3,(H,32,35)(H,33,40).

What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide?

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-[7-fluoro-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is sourced from PubChem (CID 166672133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).