10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride

C24H27Cl2N3O — CID 22396696

IUPAC10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride
SMILESCl.Cl.c1cc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c2ccncc2c1
InChIInChI=1S/C24H25N3O.2ClH/c1-4-17(24-20-10-12-25-14-11-21(20)27-22(24)7-1)6-3-15-28-23-8-2-5-18-16-26-13-9-19(18)23;;/h1-2,4-5,7-9,13,16,25,27H,3,6,10-12,14-15H2;2*1H
InChIKeyFUVKOCNZIBFFEF-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.26
Rot. Bonds5

About 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride

10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride (PubChem CID 22396696) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride.

Molecular Properties

Compound Name10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride
PubChem CID22396696
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride
SMILESCl.Cl.c1cc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c2ccncc2c1
InChIInChI=1S/C24H25N3O.2ClH/c1-4-17(24-20-10-12-25-14-11-21(20)27-22(24)7-1)6-3-15-28-23-8-2-5-18-16-26-13-9-19(18)23;;/h1-2,4-5,7-9,13,16,25,27H,3,6,10-12,14-15H2;2*1H
InChIKeyFUVKOCNZIBFFEF-UHFFFAOYSA-N
XLogP5.26
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride?
The IUPAC name of 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride (CID 22396696) is 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride.
What is the SMILES notation for 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride?
The canonical SMILES for 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride is Cl.Cl.c1cc(OCCCc2cccc3[nH]c4c(c23)CCNCC4)c2ccncc2c1.
What is the InChIKey of 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride?
The InChIKey is FUVKOCNZIBFFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O.2ClH/c1-4-17(24-20-10-12-25-14-11-21(20)27-22(24)7-1)6-3-15-28-23-8-2-5-18-16-26-13-9-19(18)23;;/h1-2,4-5,7-9,13,16,25,27H,3,6,10-12,14-15H2;2*1H.
What are the key properties of 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride?
10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride has a molecular weight of 444.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-isoquinolin-5-yloxypropyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole;dihydrochloride is sourced from PubChem (CID 22396696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).