2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide

C23H30N4O2 — CID 118552455

About 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide

2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide (PubChem CID 118552455) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
• PubChem CID: 118552455
• Molecular Formula: C23H30N4O2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.24
• IUPAC Name: 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)cc(NC2CCC2)n1
• InChI: InChI=1S/C23H30N4O2/c1-16-11-19(12-22(25-16)26-20-7-4-8-20)23(29)24-13-21(28)15-27-10-9-17-5-2-3-6-18(17)14-27/h2-3,5-6,11-12,20-21,28H,4,7-10,13-15H2,1H3,(H,24,29)(H,25,26)/t21-/m0/s1
• InChIKey: IDNOCNGIYLEFQI-NRFANRHFSA-N
• XLogP: 2.50
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide?

The IUPAC name of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide (CID 118552455) is 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide.

What is the SMILES notation for 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide?

The canonical SMILES for 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)cc(NC2CCC2)n1.

What is the InChIKey of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide?

The InChIKey is IDNOCNGIYLEFQI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-11-19(12-22(25-16)26-20-7-4-8-20)23(29)24-13-21(28)15-27-10-9-17-5-2-3-6-18(17)14-27/h2-3,5-6,11-12,20-21,28H,4,7-10,13-15H2,1H3,(H,24,29)(H,25,26)/t21-/m0/s1.

What are the key properties of 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide?

2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 118552455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).