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

C33H43Cl2N3O3 — CID 24881876

IUPAC5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIInChI=1S/C33H41N3O3.2ClH/c1-38-30-20-23-19-24(33(37)27(23)21-31(30)39-2)18-22-12-16-36(17-13-22)15-7-14-34-32-25-8-3-5-10-28(25)35-29-11-6-4-9-26(29)32;;/h3,5,8,10,20-22,24H,4,6-7,9,11-19H2,1-2H3,(H,34,35);2*1H
InChIKeyDQLNBOWPEITASP-UHFFFAOYSA-N
MW600.63 g/mol
LogP6.93
Rot. Bonds9

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

5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride (PubChem CID 24881876) has the molecular formula C33H43Cl2N3O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride
PubChem CID24881876
Molecular FormulaC33H43Cl2N3O3
Molecular Weight600.63 g/mol
Exact Mass599.27
IUPAC Name5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl
InChIInChI=1S/C33H41N3O3.2ClH/c1-38-30-20-23-19-24(33(37)27(23)21-31(30)39-2)18-22-12-16-36(17-13-22)15-7-14-34-32-25-8-3-5-10-28(25)35-29-11-6-4-9-26(29)32;;/h3,5,8,10,20-22,24H,4,6-7,9,11-19H2,1-2H3,(H,34,35);2*1H
InChIKeyDQLNBOWPEITASP-UHFFFAOYSA-N
XLogP6.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride?
The IUPAC name of 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride (CID 24881876) is 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride.
What is the SMILES notation for 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride?
The canonical SMILES for 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.Cl.Cl.
What is the InChIKey of 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride?
The InChIKey is DQLNBOWPEITASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3.2ClH/c1-38-30-20-23-19-24(33(37)27(23)21-31(30)39-2)18-22-12-16-36(17-13-22)15-7-14-34-32-25-8-3-5-10-28(25)35-29-11-6-4-9-26(29)32;;/h3,5,8,10,20-22,24H,4,6-7,9,11-19H2,1-2H3,(H,34,35);2*1H.
What are the key properties of 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride?
5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride has a molecular weight of 600.63 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;dihydrochloride is sourced from PubChem (CID 24881876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).