2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one

C30H39N3O4 — CID 142589677

About 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one

2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 142589677) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
• PubChem CID: 142589677
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
• SMILES: CC1(C)CN(CC(O)CCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CC[C@@H]3CC(O)C4)cc21
• InChI: InChI=1S/C30H39N3O4/c1-30(2)18-32(17-24(34)11-7-19-5-3-4-6-21(19)16-31)29(37)26-12-8-20(13-27(26)30)28(36)33-22-9-10-23(33)15-25(35)14-22/h3-6,8,12-13,22-25,34-35H,7,9-11,14-18,31H2,1-2H3/t22-,23?,24?,25?/m1/s1
• InChIKey: BFHBQDCCKRVWAD-FBZGVISVSA-N
• XLogP: 3.00
• TPSA: 107.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one?

The IUPAC name of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one (CID 142589677) is 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one.

What is the SMILES notation for 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one?

The canonical SMILES for 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one is CC1(C)CN(CC(O)CCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CC[C@@H]3CC(O)C4)cc21.

What is the InChIKey of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one?

The InChIKey is BFHBQDCCKRVWAD-FBZGVISVSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-30(2)18-32(17-24(34)11-7-19-5-3-4-6-21(19)16-31)29(37)26-12-8-20(13-27(26)30)28(36)33-22-9-10-23(33)15-25(35)14-22/h3-6,8,12-13,22-25,34-35H,7,9-11,14-18,31H2,1-2H3/t22-,23?,24?,25?/m1/s1.

What are the key properties of 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one?

2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 505.66 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(aminomethyl)phenyl]-2-hydroxybutyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 142589677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).