N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide

C21H26N4O3 — CID 147565183

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide (PubChem CID 147565183) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide
• PubChem CID: 147565183
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)n1
• InChI: InChI=1S/C21H26N4O3/c26-19(12-25-6-5-16-3-1-2-4-17(16)11-25)9-23-21(27)20-10-22-8-18(24-20)7-15-13-28-14-15/h1-4,8,10,15,19,26H,5-7,9,11-14H2,(H,23,27)/t19-/m0/s1
• InChIKey: FTKPYVNUWKVOSJ-IBGZPJMESA-N
• XLogP: 0.81
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide (CID 147565183) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2COC2)n1.

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

The InChIKey is FTKPYVNUWKVOSJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19(12-25-6-5-16-3-1-2-4-17(16)11-25)9-23-21(27)20-10-22-8-18(24-20)7-15-13-28-14-15/h1-4,8,10,15,19,26H,5-7,9,11-14H2,(H,23,27)/t19-/m0/s1.

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 147565183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).