N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide

C34H37N7O4 — CID 10963095

IUPACN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide
SMILESCN(C)CCNC(=O)c1cc(NC(=O)CCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4nc4ccccc34)c2)cn1C
InChIInChI=1S/C34H37N7O4/c1-40(2)15-14-35-34(45)30-19-25(20-41(30)3)37-32(44)13-12-31(43)36-23-16-22(21-42)17-24(18-23)38-33-26-8-4-6-10-28(26)39-29-11-7-5-9-27(29)33/h4-11,16-20,42H,12-15,21H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,39)
InChIKeyVGJBTLYKVSWBCN-UHFFFAOYSA-N
MW607.72 g/mol
LogP4.61
Rot. Bonds12

About N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide

N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide (PubChem CID 10963095) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide.

Molecular Properties

Compound NameN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide
PubChem CID10963095
Molecular FormulaC34H37N7O4
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC NameN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide
SMILESCN(C)CCNC(=O)c1cc(NC(=O)CCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4nc4ccccc34)c2)cn1C
InChIInChI=1S/C34H37N7O4/c1-40(2)15-14-35-34(45)30-19-25(20-41(30)3)37-32(44)13-12-31(43)36-23-16-22(21-42)17-24(18-23)38-33-26-8-4-6-10-28(26)39-29-11-7-5-9-27(29)33/h4-11,16-20,42H,12-15,21H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,39)
InChIKeyVGJBTLYKVSWBCN-UHFFFAOYSA-N
XLogP4.61
TPSA140.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide?
The IUPAC name of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide (CID 10963095) is N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide.
What is the SMILES notation for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide?
The canonical SMILES for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide is CN(C)CCNC(=O)c1cc(NC(=O)CCC(=O)Nc2cc(CO)cc(Nc3c4ccccc4nc4ccccc34)c2)cn1C.
What is the InChIKey of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide?
The InChIKey is VGJBTLYKVSWBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O4/c1-40(2)15-14-35-34(45)30-19-25(20-41(30)3)37-32(44)13-12-31(43)36-23-16-22(21-42)17-24(18-23)38-33-26-8-4-6-10-28(26)39-29-11-7-5-9-27(29)33/h4-11,16-20,42H,12-15,21H2,1-3H3,(H,35,45)(H,36,43)(H,37,44)(H,38,39).
What are the key properties of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide?
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide has a molecular weight of 607.72 g/mol, XLogP of 4.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-N'-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]butanediamide is sourced from PubChem (CID 10963095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).