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

C24H29N7O6 — CID 10076180

IUPACN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(C(=O)C(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
InChIInChI=1S/C24H29N7O6/c1-27(2)8-6-7-25-23(34)20-10-16(13-29(20)4)26-24(35)19-9-15(12-28(19)3)21(32)22(33)18-11-17(31(36)37)14-30(18)5/h9-14H,6-8H2,1-5H3,(H,25,34)(H,26,35)
InChIKeyHKEJNMLUVRYJJZ-UHFFFAOYSA-N
MW511.54 g/mol
LogP1.61
Rot. Bonds11

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

N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide (PubChem CID 10076180) has the molecular formula C24H29N7O6 and a molecular weight of 511.54 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide
PubChem CID10076180
Molecular FormulaC24H29N7O6
Molecular Weight511.54 g/mol
Exact Mass511.22
IUPAC NameN-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(C(=O)C(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C
InChIInChI=1S/C24H29N7O6/c1-27(2)8-6-7-25-23(34)20-10-16(13-29(20)4)26-24(35)19-9-15(12-28(19)3)21(32)22(33)18-11-17(31(36)37)14-30(18)5/h9-14H,6-8H2,1-5H3,(H,25,34)(H,26,35)
InChIKeyHKEJNMLUVRYJJZ-UHFFFAOYSA-N
XLogP1.61
TPSA153.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The IUPAC name of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide (CID 10076180) is N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-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-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(C(=O)C(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The InChIKey is HKEJNMLUVRYJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O6/c1-27(2)8-6-7-25-23(34)20-10-16(13-29(20)4)26-24(35)19-9-15(12-28(19)3)21(32)22(33)18-11-17(31(36)37)14-30(18)5/h9-14H,6-8H2,1-5H3,(H,25,34)(H,26,35).
What are the key properties of N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 1.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 10076180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).