1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid

C24H30ClN5O4 — CID 158243191

IUPAC1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid
SMILESCOc1ccc2nc(-c3cc(N4CCC(C(=O)NCCN(C)C)C4)ccc3Cl)[nH]c2c1.O=CO
InChIInChI=1S/C23H28ClN5O2.CH2O2/c1-28(2)11-9-25-23(30)15-8-10-29(14-15)16-4-6-19(24)18(12-16)22-26-20-7-5-17(31-3)13-21(20)27-22;2-1-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,30)(H,26,27);1H,(H,2,3)
InChIKeyGFUNIHPVFHMITH-UHFFFAOYSA-N
MW487.99 g/mol
LogP3.10
Rot. Bonds7

About 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid

1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid (PubChem CID 158243191) has the molecular formula C24H30ClN5O4 and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid.

Molecular Properties

Compound Name1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid
PubChem CID158243191
Molecular FormulaC24H30ClN5O4
Molecular Weight487.99 g/mol
Exact Mass487.20
IUPAC Name1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid
SMILESCOc1ccc2nc(-c3cc(N4CCC(C(=O)NCCN(C)C)C4)ccc3Cl)[nH]c2c1.O=CO
InChIInChI=1S/C23H28ClN5O2.CH2O2/c1-28(2)11-9-25-23(30)15-8-10-29(14-15)16-4-6-19(24)18(12-16)22-26-20-7-5-17(31-3)13-21(20)27-22;2-1-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,30)(H,26,27);1H,(H,2,3)
InChIKeyGFUNIHPVFHMITH-UHFFFAOYSA-N
XLogP3.10
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid?
The IUPAC name of 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid (CID 158243191) is 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid.
What is the SMILES notation for 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid?
The canonical SMILES for 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid is COc1ccc2nc(-c3cc(N4CCC(C(=O)NCCN(C)C)C4)ccc3Cl)[nH]c2c1.O=CO.
What is the InChIKey of 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid?
The InChIKey is GFUNIHPVFHMITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2.CH2O2/c1-28(2)11-9-25-23(30)15-8-10-29(14-15)16-4-6-19(24)18(12-16)22-26-20-7-5-17(31-3)13-21(20)27-22;2-1-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,30)(H,26,27);1H,(H,2,3).
What are the key properties of 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid?
1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid has a molecular weight of 487.99 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[2-(dimethylamino)ethyl]pyrrolidine-3-carboxamide;formic acid is sourced from PubChem (CID 158243191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).