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

C30H39N3O3 — CID 142589674

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

2-[4-[2-(aminomethyl)phenyl]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 142589674) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)phenyl]butyl]-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]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
• PubChem CID: 142589674
• Molecular Formula: C30H39N3O3
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.30
• IUPAC Name: 2-[4-[2-(aminomethyl)phenyl]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
• SMILES: CC1(C)CN(CCCCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CC[C@@H]3CC(O)C4)cc21
• InChI: InChI=1S/C30H39N3O3/c1-30(2)19-32(14-6-5-8-20-7-3-4-9-22(20)18-31)29(36)26-13-10-21(15-27(26)30)28(35)33-23-11-12-24(33)17-25(34)16-23/h3-4,7,9-10,13,15,23-25,34H,5-6,8,11-12,14,16-19,31H2,1-2H3/t23-,24?,25?/m1/s1
• InChIKey: DLWDHXVTJHCZSS-CZUALIRWSA-N
• XLogP: 4.03
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)phenyl]butyl]-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]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one (CID 142589674) is 2-[4-[2-(aminomethyl)phenyl]butyl]-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]butyl]-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]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one is CC1(C)CN(CCCCc2ccccc2CN)C(=O)c2ccc(C(=O)N3C4CC[C@@H]3CC(O)C4)cc21.

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

The InChIKey is DLWDHXVTJHCZSS-CZUALIRWSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-30(2)19-32(14-6-5-8-20-7-3-4-9-22(20)18-31)29(36)26-13-10-21(15-27(26)30)28(35)33-23-11-12-24(33)17-25(34)16-23/h3-4,7,9-10,13,15,23-25,34H,5-6,8,11-12,14,16-19,31H2,1-2H3/t23-,24?,25?/m1/s1.

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

2-[4-[2-(aminomethyl)phenyl]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 489.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(aminomethyl)phenyl]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 142589674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).