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

C31H39N3O3 — CID 10323763

IUPAC5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CNCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIInChI=1S/C31H39N3O3/c1-36-28-18-21-17-22(31(35)25(21)19-29(28)37-2)20-32-15-9-3-4-10-16-33-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,18-19,22,32H,3-4,6,8-10,12,14-17,20H2,1-2H3,(H,33,34)
InChIKeyUPIDGCOPWCTVFP-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.75
Rot. Bonds12

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

5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one (PubChem CID 10323763) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one
PubChem CID10323763
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CNCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2
InChIInChI=1S/C31H39N3O3/c1-36-28-18-21-17-22(31(35)25(21)19-29(28)37-2)20-32-15-9-3-4-10-16-33-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,18-19,22,32H,3-4,6,8-10,12,14-17,20H2,1-2H3,(H,33,34)
InChIKeyUPIDGCOPWCTVFP-UHFFFAOYSA-N
XLogP5.75
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one (CID 10323763) is 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CNCCCCCCNc1c3c(nc4ccccc14)CCCC3)C2.
What is the InChIKey of 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one?
The InChIKey is UPIDGCOPWCTVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-36-28-18-21-17-22(31(35)25(21)19-29(28)37-2)20-32-15-9-3-4-10-16-33-30-23-11-5-7-13-26(23)34-27-14-8-6-12-24(27)30/h5,7,11,13,18-19,22,32H,3-4,6,8-10,12,14-17,20H2,1-2H3,(H,33,34).
What are the key properties of 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one?
5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one has a molecular weight of 501.67 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-[[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexylamino]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10323763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).