4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide

C34H33N3O5 — CID 102433391

IUPAC4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide
SMILESO=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C34H33N3O5/c38-27-15-9-12-23-29(27)33(41)30-24(32(23)40)18-20(19-28(30)39)34(42)36-17-8-2-1-7-16-35-31-21-10-3-5-13-25(21)37-26-14-6-4-11-22(26)31/h3,5,9-10,12-13,15,18-19,38-39H,1-2,4,6-8,11,14,16-17H2,(H,35,37)(H,36,42)
InChIKeyRGDHUSBWRVJIDQ-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.70
Rot. Bonds9

About 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide

4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide (PubChem CID 102433391) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide
PubChem CID102433391
Molecular FormulaC34H33N3O5
Molecular Weight563.65 g/mol
Exact Mass563.24
IUPAC Name4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide
SMILESO=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C34H33N3O5/c38-27-15-9-12-23-29(27)33(41)30-24(32(23)40)18-20(19-28(30)39)34(42)36-17-8-2-1-7-16-35-31-21-10-3-5-13-25(21)37-26-14-6-4-11-22(26)31/h3,5,9-10,12-13,15,18-19,38-39H,1-2,4,6-8,11,14,16-17H2,(H,35,37)(H,36,42)
InChIKeyRGDHUSBWRVJIDQ-UHFFFAOYSA-N
XLogP5.70
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide?
The IUPAC name of 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide (CID 102433391) is 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide?
The canonical SMILES for 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide is O=C(NCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide?
The InChIKey is RGDHUSBWRVJIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c38-27-15-9-12-23-29(27)33(41)30-24(32(23)40)18-20(19-28(30)39)34(42)36-17-8-2-1-7-16-35-31-21-10-3-5-13-25(21)37-26-14-6-4-11-22(26)31/h3,5,9-10,12-13,15,18-19,38-39H,1-2,4,6-8,11,14,16-17H2,(H,35,37)(H,36,42).
What are the key properties of 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide?
4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide is sourced from PubChem (CID 102433391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).