N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide

C23H27N7O6 — CID 102002965

IUPACN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(C(=O)C(=O)c3cc([N+](=O)[O-])c[nH]3)cn2C)cn1C
InChIInChI=1S/C23H27N7O6/c1-27(2)7-5-6-24-22(33)19-9-15(13-29(19)4)26-23(34)18-8-14(12-28(18)3)20(31)21(32)17-10-16(11-25-17)30(35)36/h8-13,25H,5-7H2,1-4H3,(H,24,33)(H,26,34)
InChIKeyUKVNWGRJWWEKQD-UHFFFAOYSA-N
MW497.51 g/mol
LogP1.60
Rot. Bonds11

About N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide (PubChem CID 102002965) has the molecular formula C23H27N7O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide
PubChem CID102002965
Molecular FormulaC23H27N7O6
Molecular Weight497.51 g/mol
Exact Mass497.20
IUPAC NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(C(=O)C(=O)c3cc([N+](=O)[O-])c[nH]3)cn2C)cn1C
InChIInChI=1S/C23H27N7O6/c1-27(2)7-5-6-24-22(33)19-9-15(13-29(19)4)26-23(34)18-8-14(12-28(18)3)20(31)21(32)17-10-16(11-25-17)30(35)36/h8-13,25H,5-7H2,1-4H3,(H,24,33)(H,26,34)
InChIKeyUKVNWGRJWWEKQD-UHFFFAOYSA-N
XLogP1.60
TPSA164.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide (CID 102002965) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(C(=O)C(=O)c3cc([N+](=O)[O-])c[nH]3)cn2C)cn1C.
What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The InChIKey is UKVNWGRJWWEKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O6/c1-27(2)7-5-6-24-22(33)19-9-15(13-29(19)4)26-23(34)18-8-14(12-28(18)3)20(31)21(32)17-10-16(11-25-17)30(35)36/h8-13,25H,5-7H2,1-4H3,(H,24,33)(H,26,34).
What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 102002965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).