N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide

C31H41N11O6 — CID 157384137

IUPACN-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc(N)c(-n3ccnc3)c2)C1.CC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C1.N.O=CO
InChIInChI=1S/C15H17N5O3.C15H19N5O.CH2O2.H3N/c1-11(21)17-12-4-6-18(9-12)13-2-3-14(20(22)23)15(8-13)19-7-5-16-10-19;1-11(21)18-12-4-6-19(9-12)13-2-3-14(16)15(8-13)20-7-5-17-10-20;2-1-3;/h2-3,5,7-8,10,12H,4,6,9H2,1H3,(H,17,21);2-3,5,7-8,10,12H,4,6,9,16H2,1H3,(H,18,21);1H,(H,2,3);1H3
InChIKeyIMDVTCJUNQQPCU-UHFFFAOYSA-N
MW663.74 g/mol
LogP2.53
Rot. Bonds7

About N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide

N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 157384137) has the molecular formula C31H41N11O6 and a molecular weight of 663.74 g/mol. Its IUPAC name is N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
PubChem CID157384137
Molecular FormulaC31H41N11O6
Molecular Weight663.74 g/mol
Exact Mass663.32
IUPAC NameN-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc(N)c(-n3ccnc3)c2)C1.CC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C1.N.O=CO
InChIInChI=1S/C15H17N5O3.C15H19N5O.CH2O2.H3N/c1-11(21)17-12-4-6-18(9-12)13-2-3-14(20(22)23)15(8-13)19-7-5-16-10-19;1-11(21)18-12-4-6-19(9-12)13-2-3-14(16)15(8-13)20-7-5-17-10-20;2-1-3;/h2-3,5,7-8,10,12H,4,6,9H2,1H3,(H,17,21);2-3,5,7-8,10,12H,4,6,9,16H2,1H3,(H,18,21);1H,(H,2,3);1H3
InChIKeyIMDVTCJUNQQPCU-UHFFFAOYSA-N
XLogP2.53
TPSA241.78 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide 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-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide (CID 157384137) is N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2ccc(N)c(-n3ccnc3)c2)C1.CC(=O)NC1CCN(c2ccc([N+](=O)[O-])c(-n3ccnc3)c2)C1.N.O=CO.
What is the InChIKey of N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is IMDVTCJUNQQPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3.C15H19N5O.CH2O2.H3N/c1-11(21)17-12-4-6-18(9-12)13-2-3-14(20(22)23)15(8-13)19-7-5-16-10-19;1-11(21)18-12-4-6-19(9-12)13-2-3-14(16)15(8-13)20-7-5-17-10-20;2-1-3;/h2-3,5,7-8,10,12H,4,6,9H2,1H3,(H,17,21);2-3,5,7-8,10,12H,4,6,9,16H2,1H3,(H,18,21);1H,(H,2,3);1H3.
What are the key properties of N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide?
N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 663.74 g/mol, XLogP of 2.53, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-3-imidazol-1-ylphenyl)pyrrolidin-3-yl]acetamide;azane;formic acid;N-[1-(3-imidazol-1-yl-4-nitrophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 157384137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).