4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride

About 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride (PubChem CID 171156459) has the molecular formula C30H45Cl3N4O and a molecular weight of 584.08 g/mol. Its IUPAC name is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name	4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
PubChem CID	171156459
Molecular Formula	C30H45Cl3N4O
Molecular Weight	584.08 g/mol
Exact Mass	582.27
IUPAC Name	4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
SMILES	Cl.Cl.Cl.O=C(CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)NCCCN1CCc2ccccc2C1
InChI	InChI=1S/C30H42N4O.3ClH/c35-30(31-15-7-16-33-17-14-26-10-4-5-11-27(26)22-33)13-6-12-29-28-18-25(19-32-29)21-34(23-28)20-24-8-2-1-3-9-24;;;/h1-5,8-11,25,28-29,32H,6-7,12-23H2,(H,31,35);3*1H/t25?,28?,29-;;;/m1.../s1
InChIKey	HKFOANOKMXMRBT-QOPSJJERSA-N
XLogP	5.10
TPSA	47.61 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride?

The IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride (CID 171156459) is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride.

What is the SMILES notation for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride?

The canonical SMILES for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride is Cl.Cl.Cl.O=C(CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)NCCCN1CCc2ccccc2C1.

What is the InChIKey of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride?

The InChIKey is HKFOANOKMXMRBT-QOPSJJERSA-N. The full InChI is InChI=1S/C30H42N4O.3ClH/c35-30(31-15-7-16-33-17-14-26-10-4-5-11-27(26)22-33)13-6-12-29-28-18-25(19-32-29)21-34(23-28)20-24-8-2-1-3-9-24;;;/h1-5,8-11,25,28-29,32H,6-7,12-23H2,(H,31,35);3*1H/t25?,28?,29-;;;/m1.../s1.

What are the key properties of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride?

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride has a molecular weight of 584.08 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride is sourced from PubChem (CID 171156459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).