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

C28H38N6O3 — CID 123291049

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

2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide (PubChem CID 123291049) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
• PubChem CID: 123291049
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide
• SMILES: CC(=O)N1CCN(c2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1
• InChI: InChI=1S/C28H38N6O3/c1-20(35)33-11-13-34(14-12-33)27-16-23(15-26(31-27)30-24-7-4-8-24)28(37)29-17-25(36)19-32-10-9-21-5-2-3-6-22(21)18-32/h2-3,5-6,15-16,24-25,36H,4,7-14,17-19H2,1H3,(H,29,37)(H,30,31)
• InChIKey: NNFAAFQXIWKBKK-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 101.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide (CID 123291049) is 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide is CC(=O)N1CCN(c2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc(NC3CCC3)n2)CC1.

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

The InChIKey is NNFAAFQXIWKBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-20(35)33-11-13-34(14-12-33)27-16-23(15-26(31-27)30-24-7-4-8-24)28(37)29-17-25(36)19-32-10-9-21-5-2-3-6-22(21)18-32/h2-3,5-6,15-16,24-25,36H,4,7-14,17-19H2,1H3,(H,29,37)(H,30,31).

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

2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-6-(cyclobutylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide is sourced from PubChem (CID 123291049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).