2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

C31H46N4O3 — CID 139484038

About 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one

2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 139484038) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 139484038
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
• SMILES: CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCC(O)CN2CCC4CCCCC4C2)CC32CC2)CC1
• InChI: InChI=1S/C31H46N4O3/c1-22(36)34-15-9-25(10-16-34)32-26-6-7-29-28(18-26)30(38)35(21-31(29)12-13-31)17-11-27(37)20-33-14-8-23-4-2-3-5-24(23)19-33/h6-7,18,23-25,27,32,37H,2-5,8-17,19-21H2,1H3
• InChIKey: NWGZEWQSKQRQPA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The IUPAC name of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one (CID 139484038) is 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one.

What is the SMILES notation for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The canonical SMILES for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(CCC(O)CN2CCC4CCCCC4C2)CC32CC2)CC1.

What is the InChIKey of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

The InChIKey is NWGZEWQSKQRQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-22(36)34-15-9-25(10-16-34)32-26-6-7-29-28(18-26)30(38)35(21-31(29)12-13-31)17-11-27(37)20-33-14-8-23-4-2-3-5-24(23)19-33/h6-7,18,23-25,27,32,37H,2-5,8-17,19-21H2,1H3.

What are the key properties of 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one?

2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 522.73 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-7-[(1-acetylpiperidin-4-yl)amino]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 139484038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).