N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide

C32H33N3O5 — CID 18962406

IUPACN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide
SMILESCC(=O)CC(C)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1C(=O)C(C)CC(C)=O
InChIInChI=1S/C32H33N3O5/c1-18(13-20(3)37)31(39)29-27(15-22(17-36)16-28(29)35-32(40)19(2)14-21(4)38)34-30-23-9-5-7-11-25(23)33-26-12-8-6-10-24(26)30/h5-12,15-16,18-19,36H,13-14,17H2,1-4H3,(H,33,34)(H,35,40)
InChIKeyQJQKRXRMTHHECI-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.98
Rot. Bonds11

About N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide

N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide (PubChem CID 18962406) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide.

Molecular Properties

Compound NameN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide
PubChem CID18962406
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC NameN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide
SMILESCC(=O)CC(C)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1C(=O)C(C)CC(C)=O
InChIInChI=1S/C32H33N3O5/c1-18(13-20(3)37)31(39)29-27(15-22(17-36)16-28(29)35-32(40)19(2)14-21(4)38)34-30-23-9-5-7-11-25(23)33-26-12-8-6-10-24(26)30/h5-12,15-16,18-19,36H,13-14,17H2,1-4H3,(H,33,34)(H,35,40)
InChIKeyQJQKRXRMTHHECI-UHFFFAOYSA-N
XLogP5.98
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide?
The IUPAC name of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide (CID 18962406) is N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide.
What is the SMILES notation for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide?
The canonical SMILES for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide is CC(=O)CC(C)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1C(=O)C(C)CC(C)=O.
What is the InChIKey of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide?
The InChIKey is QJQKRXRMTHHECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-18(13-20(3)37)31(39)29-27(15-22(17-36)16-28(29)35-32(40)19(2)14-21(4)38)34-30-23-9-5-7-11-25(23)33-26-12-8-6-10-24(26)30/h5-12,15-16,18-19,36H,13-14,17H2,1-4H3,(H,33,34)(H,35,40).
What are the key properties of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide?
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide has a molecular weight of 539.63 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)-2-(2-methyl-4-oxopentanoyl)phenyl]-2-methyl-4-oxopentanamide is sourced from PubChem (CID 18962406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).