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

C28H34N4O5 — CID 159780880

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

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 159780880) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 159780880
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cncc(CC3CCOC3)c1)C2
• InChI: InChI=1S/C28H34N4O5/c1-19-26-4-6-32(14-22(26)2-3-27(19)36-17-25-13-30-18-37-25)15-24(33)12-31-28(34)23-9-21(10-29-11-23)8-20-5-7-35-16-20/h2-3,9-11,13,18,20,24,33H,4-8,12,14-17H2,1H3,(H,31,34)/t20?,24-/m0/s1
• InChIKey: NHIPZEUFMXOFGL-JWIMYKKASA-N
• XLogP: 2.69
• TPSA: 109.95 Ų
• H-Bond Donors: 2
• 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	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide (CID 159780880) is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cncc(CC3CCOC3)c1)C2.

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

The InChIKey is NHIPZEUFMXOFGL-JWIMYKKASA-N. The full InChI is InChI=1S/C28H34N4O5/c1-19-26-4-6-32(14-22(26)2-3-27(19)36-17-25-13-30-18-37-25)15-24(33)12-31-28(34)23-9-21(10-29-11-23)8-20-5-7-35-16-20/h2-3,9-11,13,18,20,24,33H,4-8,12,14-17H2,1H3,(H,31,34)/t20?,24-/m0/s1.

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

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 159780880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).