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

C28H34N4O5 — CID 159628128

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

2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 159628128) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• PubChem CID: 159628128
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(CC3CC(O)C3)c1)C2
• InChI: InChI=1S/C28H34N4O5/c1-18-26-5-7-32(14-21(26)2-3-27(18)36-16-25-13-29-17-37-25)15-24(34)12-31-28(35)20-4-6-30-22(11-20)8-19-9-23(33)10-19/h2-4,6,11,13,17,19,23-24,33-34H,5,7-10,12,14-16H2,1H3,(H,31,35)/t19?,23?,24-/m0/s1
• InChIKey: MOTNUSXCODHLMS-TVNWEXPRSA-N
• XLogP: 2.42
• TPSA: 120.95 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	506.60
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 159628128) is 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1ccnc(CC3CC(O)C3)c1)C2.

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

The InChIKey is MOTNUSXCODHLMS-TVNWEXPRSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-18-26-5-7-32(14-21(26)2-3-27(18)36-16-25-13-29-17-37-25)15-24(34)12-31-28(35)20-4-6-30-22(11-20)8-19-9-23(33)10-19/h2-4,6,11,13,17,19,23-24,33-34H,5,7-10,12,14-16H2,1H3,(H,31,35)/t19?,23?,24-/m0/s1.

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

2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-hydroxycyclobutyl)methyl]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 159628128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).