6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile

C31H37N5O3 — CID 156637814

About 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile

6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile (PubChem CID 156637814) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile
• PubChem CID: 156637814
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile
• SMILES: CCOc1cc(CN2CCc3c(cc(CCN(C)CC(C)O)cc3-c3cc(C)cnc3C)C2=O)ncc1C#N
• InChI: InChI=1S/C31H37N5O3/c1-6-39-30-14-25(34-17-24(30)15-32)19-36-10-8-26-28(27-11-20(2)16-33-22(27)4)12-23(13-29(26)31(36)38)7-9-35(5)18-21(3)37/h11-14,16-17,21,37H,6-10,18-19H2,1-5H3
• InChIKey: UKAWCRBNLROJEO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 102.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile?

The IUPAC name of 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile (CID 156637814) is 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile.

What is the SMILES notation for 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile?

The canonical SMILES for 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile is CCOc1cc(CN2CCc3c(cc(CCN(C)CC(C)O)cc3-c3cc(C)cnc3C)C2=O)ncc1C#N.

What is the InChIKey of 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile?

The InChIKey is UKAWCRBNLROJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-6-39-30-14-25(34-17-24(30)15-32)19-36-10-8-26-28(27-11-20(2)16-33-22(27)4)12-23(13-29(26)31(36)38)7-9-35(5)18-21(3)37/h11-14,16-17,21,37H,6-10,18-19H2,1-5H3.

What are the key properties of 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile?

6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile has a molecular weight of 527.67 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(2,5-dimethyl-3-pyridinyl)-7-[2-[2-hydroxypropyl(methyl)amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-ethoxypyridine-3-carbonitrile is sourced from PubChem (CID 156637814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).