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

C33H41N3O3 — CID 24881877

IUPAC5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2
InChIInChI=1S/C33H41N3O3/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)
InChIKeyIWFRXMAENNIBJM-UHFFFAOYSA-N
MW527.71 g/mol
LogP6.09
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

5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (PubChem CID 24881877) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 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.

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
PubChem CID24881877
Molecular FormulaC33H41N3O3
Molecular Weight527.71 g/mol
Exact Mass527.31
IUPAC Name5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2
InChIInChI=1S/C33H41N3O3/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)
InChIKeyIWFRXMAENNIBJM-UHFFFAOYSA-N
XLogP6.09
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.09
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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Related Compounds

5,6-Dimethoxy-2-{[7-(1,2,3,4-tetrahydro-acridin-9-ylamino)-heptylamino]-methyl}-indan-1-one
CID 10075220
6-Chloro-9-[(3-{4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidin-1-yl}propyl)amino]-1,2,3,4-tetrahydroacridine dihydrochloride
CID 24994026
3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
5,6-Dimethoxy-2-{[6-(1,2,3,4-tetrahydro-acridin-9-ylamino)-hexylamino]-methyl}-indan-1-one
CID 10323763
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
N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine;dihydrochloride
CID 24881949
2-[[1-[2-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;trihydrochloride
CID 90664779
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;trihydrochloride
CID 90664907
6-chloro-N-[3-[4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-yl]propyl]-1,2,3,4-tetrahydroacridin-9-amine;trihydrochloride
CID 90665154
N-cyclopentyl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1223033
6-Chloro-9-[(2-{4-[(5,6-dimethoxy-1-oxoindan-2-yl)methyl]piperidin-1-yl}ethyl)amino]-1,2,3,4-tetrahydroacridine dihydrochloride
CID 24881944
9-[(2-{4-[(5,6-Dimethoxyindan-2-yl)methyl]piperidin-1-yl}ethyl)amino]-1,2,3,4-tetrahydroacridine dihydrochloride
CID 24881946

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?
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 (CID 24881877) is 5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.
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?
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 is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCCNc3c4c(nc5ccccc35)CCCC4)CC1)C2.
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?
The InChIKey is IWFRXMAENNIBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/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).
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?
5,6-dimethoxy-2-[[1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 527.71 g/mol, XLogP of 6.09, 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 is sourced from PubChem (CID 24881877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).