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

C24H29N5O4 — CID 166683663

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

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(methylamino)pyridine-4-carboxamide (PubChem CID 166683663) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 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]-2-(methylamino)pyridine-4-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]-2-(methylamino)pyridine-4-carboxamide
• PubChem CID: 166683663
• Molecular Formula: C24H29N5O4
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.22
• IUPAC Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(methylamino)pyridine-4-carboxamide
• SMILES: CNc1cc(C(=O)NC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3C)C2)ccn1
• InChI: InChI=1S/C24H29N5O4/c1-16-21-6-8-29(12-18(21)3-4-22(16)32-14-20-11-26-15-33-20)13-19(30)10-28-24(31)17-5-7-27-23(9-17)25-2/h3-5,7,9,11,15,19,30H,6,8,10,12-14H2,1-2H3,(H,25,27)(H,28,31)/t19-/m0/s1
• InChIKey: CVJOBYVRXJEMCD-IBGZPJMESA-N
• XLogP: 2.15
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
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]-2-(methylamino)pyridine-4-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]-2-(methylamino)pyridine-4-carboxamide (CID 166683663) is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(methylamino)pyridine-4-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]-2-(methylamino)pyridine-4-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]-2-(methylamino)pyridine-4-carboxamide is CNc1cc(C(=O)NC[C@H](O)CN2CCc3c(ccc(OCc4cnco4)c3C)C2)ccn1.

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]-2-(methylamino)pyridine-4-carboxamide?

The InChIKey is CVJOBYVRXJEMCD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16-21-6-8-29(12-18(21)3-4-22(16)32-14-20-11-26-15-33-20)13-19(30)10-28-24(31)17-5-7-27-23(9-17)25-2/h3-5,7,9,11,15,19,30H,6,8,10,12-14H2,1-2H3,(H,25,27)(H,28,31)/t19-/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]-2-(methylamino)pyridine-4-carboxamide?

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-(methylamino)pyridine-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 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]-2-(methylamino)pyridine-4-carboxamide is sourced from PubChem (CID 166683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).