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

C30H40N6O5 — CID 159602022

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide (PubChem CID 159602022) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide
• PubChem CID: 159602022
• Molecular Formula: C30H40N6O5
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.31
• IUPAC Name: 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide
• SMILES: COCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3cc(OCc4cnco4)ccc3C2)cc(NC2CCC2)n1
• InChI: InChI=1S/C30H40N6O5/c1-35(10-11-39-2)29-14-23(13-28(34-29)33-24-4-3-5-24)30(38)32-15-25(37)18-36-9-8-21-12-26(7-6-22(21)17-36)40-19-27-16-31-20-41-27/h6-7,12-14,16,20,24-25,37H,3-5,8-11,15,17-19H2,1-2H3,(H,32,38)(H,33,34)/t25-/m0/s1
• InChIKey: YYQKXWOKXWTROX-VWLOTQADSA-N
• XLogP: 2.84
• TPSA: 125.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide (CID 159602022) is 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide.

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

The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide is COCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3cc(OCc4cnco4)ccc3C2)cc(NC2CCC2)n1.

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

The InChIKey is YYQKXWOKXWTROX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-35(10-11-39-2)29-14-23(13-28(34-29)33-24-4-3-5-24)30(38)32-15-25(37)18-36-9-8-21-12-26(7-6-22(21)17-36)40-19-27-16-31-20-41-27/h6-7,12-14,16,20,24-25,37H,3-5,8-11,15,17-19H2,1-2H3,(H,32,38)(H,33,34)/t25-/m0/s1.

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

2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-6-[2-methoxyethyl(methyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 159602022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).