3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

C35H36N8O4 — CID 44590672

IUPAC3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c3ccccc3nc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1
InChIInChI=1S/C35H36N8O4/c1-21-30(32(40-47-21)31-24-11-6-8-13-26(24)39-27-14-9-7-12-25(27)31)35(46)38-23-18-29(43(5)20-23)34(45)37-22-17-28(42(4)19-22)33(44)36-15-10-16-41(2)3/h6-9,11-14,17-20H,10,15-16H2,1-5H3,(H,36,44)(H,37,45)(H,38,46)
InChIKeyUXSICKNVTSVGKK-UHFFFAOYSA-N
MW632.73 g/mol
LogP5.21
Rot. Bonds10

About 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 44590672) has the molecular formula C35H36N8O4 and a molecular weight of 632.73 g/mol. Its IUPAC name is 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID44590672
Molecular FormulaC35H36N8O4
Molecular Weight632.73 g/mol
Exact Mass632.29
IUPAC Name3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c3ccccc3nc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1
InChIInChI=1S/C35H36N8O4/c1-21-30(32(40-47-21)31-24-11-6-8-13-26(24)39-27-14-9-7-12-25(27)31)35(46)38-23-18-29(43(5)20-23)34(45)37-22-17-28(42(4)19-22)33(44)36-15-10-16-41(2)3/h6-9,11-14,17-20H,10,15-16H2,1-5H3,(H,36,44)(H,37,45)(H,38,46)
InChIKeyUXSICKNVTSVGKK-UHFFFAOYSA-N
XLogP5.21
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 44590672) is 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c3ccccc3nc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1.
What is the InChIKey of 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UXSICKNVTSVGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O4/c1-21-30(32(40-47-21)31-24-11-6-8-13-26(24)39-27-14-9-7-12-25(27)31)35(46)38-23-18-29(43(5)20-23)34(45)37-22-17-28(42(4)19-22)33(44)36-15-10-16-41(2)3/h6-9,11-14,17-20H,10,15-16H2,1-5H3,(H,36,44)(H,37,45)(H,38,46).
What are the key properties of 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 632.73 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acridin-9-yl-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 44590672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).