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

C24H32ClN3OS2 — CID 57396286

IUPACN-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIInChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyQVGXTQPZHCDXRZ-SFHVURJKSA-N
MW478.13 g/mol
LogP6.40
Rot. Bonds10

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

N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide (PubChem CID 57396286) has the molecular formula C24H32ClN3OS2 and a molecular weight of 478.13 g/mol. Its IUPAC name is N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide.

Molecular Properties

Compound NameN-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide
PubChem CID57396286
Molecular FormulaC24H32ClN3OS2
Molecular Weight478.13 g/mol
Exact Mass477.17
IUPAC NameN-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide
SMILESO=C(CCCC[C@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIInChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1
InChIKeyQVGXTQPZHCDXRZ-SFHVURJKSA-N
XLogP6.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.13
LogP ≤ 56.40
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-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The IUPAC name of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide (CID 57396286) is N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide.
What is the SMILES notation for N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The canonical SMILES for N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide is O=C(CCCC[C@H]1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2.
What is the InChIKey of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
The InChIKey is QVGXTQPZHCDXRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1.
What are the key properties of N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide?
N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide has a molecular weight of 478.13 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]-5-[(3S)-dithiolan-3-yl]pentanamide is sourced from PubChem (CID 57396286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).