2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide

C30H36ClN5O5 — CID 159434820

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

2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (PubChem CID 159434820) has the molecular formula C30H36ClN5O5 and a molecular weight of 582.10 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
• PubChem CID: 159434820
• Molecular Formula: C30H36ClN5O5
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide
• SMILES: CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1
• InChI: InChI=1S/C30H36ClN5O5/c1-20(37)36-10-5-21(6-11-36)12-24-13-22(4-8-33-24)30(39)34-14-25(38)17-35-9-7-27-23(16-35)2-3-28(29(27)31)40-18-26-15-32-19-41-26/h2-4,8,13,15,19,21,25,38H,5-7,9-12,14,16-18H2,1H3,(H,34,39)/t25-/m0/s1
• InChIKey: LRLFWERECGBXFH-VWLOTQADSA-N
• XLogP: 3.25
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide (CID 159434820) is 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)ccn2)CC1.

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

The InChIKey is LRLFWERECGBXFH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36ClN5O5/c1-20(37)36-10-5-21(6-11-36)12-24-13-22(4-8-33-24)30(39)34-14-25(38)17-35-9-7-27-23(16-35)2-3-28(29(27)31)40-18-26-15-32-19-41-26/h2-4,8,13,15,19,21,25,38H,5-7,9-12,14,16-18H2,1H3,(H,34,39)/t25-/m0/s1.

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

2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide has a molecular weight of 582.10 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]pyridine-4-carboxamide is sourced from PubChem (CID 159434820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).