methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid

C23H26N4O11 — CID 71780684

IUPACmethyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid
SMILESCOC(=O)c1ccc(CN2CCN(Cc3nc4ccccc4[nH]3)CC2)o1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C19H22N4O3.2C2H2O4/c1-25-19(24)17-7-6-14(26-17)12-22-8-10-23(11-9-22)13-18-20-15-4-2-3-5-16(15)21-18;2*3-1(4)2(5)6/h2-7H,8-13H2,1H3,(H,20,21);2*(H,3,4)(H,5,6)
InChIKeyPROAUMLAVWNLED-UHFFFAOYSA-N
MW534.48 g/mol
LogP0.57
Rot. Bonds5

About methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid

methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid (PubChem CID 71780684) has the molecular formula C23H26N4O11 and a molecular weight of 534.48 g/mol. Its IUPAC name is methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid
PubChem CID71780684
Molecular FormulaC23H26N4O11
Molecular Weight534.48 g/mol
Exact Mass534.16
IUPAC Namemethyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid
SMILESCOC(=O)c1ccc(CN2CCN(Cc3nc4ccccc4[nH]3)CC2)o1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C19H22N4O3.2C2H2O4/c1-25-19(24)17-7-6-14(26-17)12-22-8-10-23(11-9-22)13-18-20-15-4-2-3-5-16(15)21-18;2*3-1(4)2(5)6/h2-7H,8-13H2,1H3,(H,20,21);2*(H,3,4)(H,5,6)
InChIKeyPROAUMLAVWNLED-UHFFFAOYSA-N
XLogP0.57
TPSA223.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
The IUPAC name of methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid (CID 71780684) is methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid.
What is the SMILES notation for methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
The canonical SMILES for methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid is COC(=O)c1ccc(CN2CCN(Cc3nc4ccccc4[nH]3)CC2)o1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
The InChIKey is PROAUMLAVWNLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.2C2H2O4/c1-25-19(24)17-7-6-14(26-17)12-22-8-10-23(11-9-22)13-18-20-15-4-2-3-5-16(15)21-18;2*3-1(4)2(5)6/h2-7H,8-13H2,1H3,(H,20,21);2*(H,3,4)(H,5,6).
What are the key properties of methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid has a molecular weight of 534.48 g/mol, XLogP of 0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]furan-2-carboxylate;oxalic acid is sourced from PubChem (CID 71780684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).