N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide

C22H28ClN3OS2 — CID 11190153

IUPACN-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide
SMILESNc1c2c(nc3cc(Cl)ccc13)CC(CNC(=O)CCCCC1CCSS1)CC2
InChIInChI=1S/C22H28ClN3OS2/c23-15-6-8-18-20(12-15)26-19-11-14(5-7-17(19)22(18)24)13-25-21(27)4-2-1-3-16-9-10-28-29-16/h6,8,12,14,16H,1-5,7,9-11,13H2,(H2,24,26)(H,25,27)
InChIKeyYNUALVMKORREBG-UHFFFAOYSA-N
MW450.07 g/mol
LogP5.41
Rot. Bonds7

About N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide

N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 11190153) has the molecular formula C22H28ClN3OS2 and a molecular weight of 450.07 g/mol. Its IUPAC name is N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID11190153
Molecular FormulaC22H28ClN3OS2
Molecular Weight450.07 g/mol
Exact Mass449.14
IUPAC NameN-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide
SMILESNc1c2c(nc3cc(Cl)ccc13)CC(CNC(=O)CCCCC1CCSS1)CC2
InChIInChI=1S/C22H28ClN3OS2/c23-15-6-8-18-20(12-15)26-19-11-14(5-7-17(19)22(18)24)13-25-21(27)4-2-1-3-16-9-10-28-29-16/h6,8,12,14,16H,1-5,7,9-11,13H2,(H2,24,26)(H,25,27)
InChIKeyYNUALVMKORREBG-UHFFFAOYSA-N
XLogP5.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.07
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide (CID 11190153) is N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide is Nc1c2c(nc3cc(Cl)ccc13)CC(CNC(=O)CCCCC1CCSS1)CC2.
What is the InChIKey of N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is YNUALVMKORREBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3OS2/c23-15-6-8-18-20(12-15)26-19-11-14(5-7-17(19)22(18)24)13-25-21(27)4-2-1-3-16-9-10-28-29-16/h6,8,12,14,16H,1-5,7,9-11,13H2,(H2,24,26)(H,25,27).
What are the key properties of N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide?
N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 450.07 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-yl)methyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 11190153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).