2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C33H40ClN3O3 — CID 24994026

IUPAC2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2
InChIInChI=1S/C33H40ClN3O3/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36)
InChIKeyJLXTZNCTOFGHRK-UHFFFAOYSA-N
MW562.15 g/mol
LogP6.74
Rot. Bonds9

About 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 24994026) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID24994026
Molecular FormulaC33H40ClN3O3
Molecular Weight562.15 g/mol
Exact Mass561.28
IUPAC Name2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2
InChIInChI=1S/C33H40ClN3O3/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36)
InChIKeyJLXTZNCTOFGHRK-UHFFFAOYSA-N
XLogP6.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 24994026) is 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)CC1)C2.
What is the InChIKey of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is JLXTZNCTOFGHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-39-30-18-22-17-23(33(38)27(22)20-31(30)40-2)16-21-10-14-37(15-11-21)13-5-12-35-32-25-6-3-4-7-28(25)36-29-19-24(34)8-9-26(29)32/h8-9,18-21,23H,3-7,10-17H2,1-2H3,(H,35,36).
What are the key properties of 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 562.15 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 24994026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).