7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one

C31H40N4O3 — CID 155454407

About 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one

7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one (PubChem CID 155454407) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one.

Molecular Properties

• Compound Name: 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
• PubChem CID: 155454407
• Molecular Formula: C31H40N4O3
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.31
• IUPAC Name: 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
• SMILES: CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)CC1
• InChI: InChI=1S/C31H40N4O3/c1-22(36)34-15-10-25(11-16-34)32-26-7-8-29-28(17-26)30(38)35(21-31(29)12-4-13-31)20-27(37)19-33-14-9-23-5-2-3-6-24(23)18-33/h2-3,5-8,17,25,27,32,37H,4,9-16,18-21H2,1H3/t27-/m1/s1
• InChIKey: PAVNJZBDTZTDRC-HHHXNRCGSA-N
• XLogP: 3.41
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one?

The IUPAC name of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one (CID 155454407) is 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one.

What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one?

The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one is CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)CC1.

What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one?

The InChIKey is PAVNJZBDTZTDRC-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-22(36)34-15-10-25(11-16-34)32-26-7-8-29-28(17-26)30(38)35(21-31(29)12-4-13-31)20-27(37)19-33-14-9-23-5-2-3-6-24(23)18-33/h2-3,5-8,17,25,27,32,37H,4,9-16,18-21H2,1H3/t27-/m1/s1.

What are the key properties of 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one?

7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one has a molecular weight of 516.69 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one is sourced from PubChem (CID 155454407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).