2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

C24H31N5O — CID 163304981

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (PubChem CID 163304981) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
• PubChem CID: 163304981
• Molecular Formula: C24H31N5O
• Molecular Weight: 405.55 g/mol
• Exact Mass: 405.25
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone
• SMILES: CN(C)c1ncc2c(n1)C1(CCCN(C(=O)CN3CCc4ccccc4C3)C1)CC2
• InChI: InChI=1S/C24H31N5O/c1-27(2)23-25-14-19-8-11-24(22(19)26-23)10-5-12-29(17-24)21(30)16-28-13-9-18-6-3-4-7-20(18)15-28/h3-4,6-7,14H,5,8-13,15-17H2,1-2H3
• InChIKey: OVKNSDFXJLLRTO-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone (CID 163304981) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is CN(C)c1ncc2c(n1)C1(CCCN(C(=O)CN3CCc4ccccc4C3)C1)CC2.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

The InChIKey is OVKNSDFXJLLRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-27(2)23-25-14-19-8-11-24(22(19)26-23)10-5-12-29(17-24)21(30)16-28-13-9-18-6-3-4-7-20(18)15-28/h3-4,6-7,14H,5,8-13,15-17H2,1-2H3.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone has a molecular weight of 405.55 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(dimethylamino)spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 163304981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).