5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one

C32H41N3O3 — CID 10075220

IUPAC5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CNCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIInChI=1S/C32H41N3O3/c1-37-29-19-22-18-23(32(36)26(22)20-30(29)38-2)21-33-16-10-4-3-5-11-17-34-31-24-12-6-8-14-27(24)35-28-15-9-7-13-25(28)31/h6,8,12,14,19-20,23,33H,3-5,7,9-11,13,15-18,21H2,1-2H3,(H,34,35)
InChIKeyLSAKEKKNQBBHNE-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.14
Rot. Bonds13

About 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one

5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one (PubChem CID 10075220) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one
PubChem CID10075220
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CNCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIInChI=1S/C32H41N3O3/c1-37-29-19-22-18-23(32(36)26(22)20-30(29)38-2)21-33-16-10-4-3-5-11-17-34-31-24-12-6-8-14-27(24)35-28-15-9-7-13-25(28)31/h6,8,12,14,19-20,23,33H,3-5,7,9-11,13,15-18,21H2,1-2H3,(H,34,35)
InChIKeyLSAKEKKNQBBHNE-UHFFFAOYSA-N
XLogP6.14
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
Methyl 2-methoxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
CID 166629766
N-cyclopentyl-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 1223033
3,4-dimethoxy-N-(2-methylquinolin-5-yl)benzamide
CID 2996969
N-[(2-methyl-4-quinolinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333
9-[(3-{4-[(5,6-Dimethoxy-1-oxoindan-2-yl)methyl]piperidin-1-yl}propyl)amino]-1,2,3,4-tetrahydroacridine dihydrochloride
CID 24881877

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one (CID 10075220) is 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CNCCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2.
What is the InChIKey of 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one?
The InChIKey is LSAKEKKNQBBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-37-29-19-22-18-23(32(36)26(22)20-30(29)38-2)21-33-16-10-4-3-5-11-17-34-31-24-12-6-8-14-27(24)35-28-15-9-7-13-25(28)31/h6,8,12,14,19-20,23,33H,3-5,7,9-11,13,15-18,21H2,1-2H3,(H,34,35).
What are the key properties of 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one has a molecular weight of 515.70 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptylamino]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10075220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).