[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride

C23H37Cl2N3O2 — CID 10344137

IUPAC[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CCCN1)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C23H35N3O2.2ClH/c27-23(22-6-4-11-24-22)26-15-9-19-7-8-21(18-20(19)10-16-26)28-17-5-14-25-12-2-1-3-13-25;;/h7-8,18,22,24H,1-6,9-17H2;2*1H/t22-;;/m0../s1
InChIKeyXVAPNBOGDRGEJV-IKXQUJFKSA-N
MW458.47 g/mol
LogP3.46
Rot. Bonds6

About [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride

[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride (PubChem CID 10344137) has the molecular formula C23H37Cl2N3O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
PubChem CID10344137
Molecular FormulaC23H37Cl2N3O2
Molecular Weight458.47 g/mol
Exact Mass457.23
IUPAC Name[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CCCN1)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIInChI=1S/C23H35N3O2.2ClH/c27-23(22-6-4-11-24-22)26-15-9-19-7-8-21(18-20(19)10-16-26)28-17-5-14-25-12-2-1-3-13-25;;/h7-8,18,22,24H,1-6,9-17H2;2*1H/t22-;;/m0../s1
InChIKeyXVAPNBOGDRGEJV-IKXQUJFKSA-N
XLogP3.46
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
The IUPAC name of [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride (CID 10344137) is [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride.
What is the SMILES notation for [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
The canonical SMILES for [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1CCCN1)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1.
What is the InChIKey of [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
The InChIKey is XVAPNBOGDRGEJV-IKXQUJFKSA-N. The full InChI is InChI=1S/C23H35N3O2.2ClH/c27-23(22-6-4-11-24-22)26-15-9-19-7-8-21(18-20(19)10-16-26)28-17-5-14-25-12-2-1-3-13-25;;/h7-8,18,22,24H,1-6,9-17H2;2*1H/t22-;;/m0../s1.
What are the key properties of [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride has a molecular weight of 458.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 10344137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).