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

C30H31N5O3 — CID 44590705

IUPAC3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1
InChIInChI=1S/C30H31N5O3/c1-19-26(30(37)32-22-17-25(35(4)18-22)29(36)31-14-9-15-34(2)3)28(33-38-19)27-23-12-7-5-10-20(23)16-21-11-6-8-13-24(21)27/h5-8,10-13,16-18H,9,14-15H2,1-4H3,(H,31,36)(H,32,37)
InChIKeyNSXJJQSBYCBHHL-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.23
Rot. Bonds8

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

3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 44590705) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID44590705
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1
InChIInChI=1S/C30H31N5O3/c1-19-26(30(37)32-22-17-25(35(4)18-22)29(36)31-14-9-15-34(2)3)28(33-38-19)27-23-12-7-5-10-20(23)16-21-11-6-8-13-24(21)27/h5-8,10-13,16-18H,9,14-15H2,1-4H3,(H,31,36)(H,32,37)
InChIKeyNSXJJQSBYCBHHL-UHFFFAOYSA-N
XLogP5.23
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 44590705) is 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1.
What is the InChIKey of 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is NSXJJQSBYCBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19-26(30(37)32-22-17-25(35(4)18-22)29(36)31-14-9-15-34(2)3)28(33-38-19)27-23-12-7-5-10-20(23)16-21-11-6-8-13-24(21)27/h5-8,10-13,16-18H,9,14-15H2,1-4H3,(H,31,36)(H,32,37).
What are the key properties of 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 44590705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).