ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate

C33H28N8O4 — CID 138673006

IUPACethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CCN1C(=O)c1cccc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C33H28N8O4/c1-2-45-33(44)28-19-40(31(42)26-15-7-13-24(34-26)29-36-20-9-3-4-10-21(20)37-29)17-18-41(28)32(43)27-16-8-14-25(35-27)30-38-22-11-5-6-12-23(22)39-30/h3-16,28H,2,17-19H2,1H3,(H,36,37)(H,38,39)
InChIKeyDKXQYJHNPCNPRU-UHFFFAOYSA-N
MW600.64 g/mol
LogP4.09
Rot. Bonds6

About ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate

ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate (PubChem CID 138673006) has the molecular formula C33H28N8O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate
PubChem CID138673006
Molecular FormulaC33H28N8O4
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Nameethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CCN1C(=O)c1cccc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C33H28N8O4/c1-2-45-33(44)28-19-40(31(42)26-15-7-13-24(34-26)29-36-20-9-3-4-10-21(20)37-29)17-18-41(28)32(43)27-16-8-14-25(35-27)30-38-22-11-5-6-12-23(22)39-30/h3-16,28H,2,17-19H2,1H3,(H,36,37)(H,38,39)
InChIKeyDKXQYJHNPCNPRU-UHFFFAOYSA-N
XLogP4.09
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate (CID 138673006) is ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate is CCOC(=O)C1CN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CCN1C(=O)c1cccc(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate?
The InChIKey is DKXQYJHNPCNPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N8O4/c1-2-45-33(44)28-19-40(31(42)26-15-7-13-24(34-26)29-36-20-9-3-4-10-21(20)37-29)17-18-41(28)32(43)27-16-8-14-25(35-27)30-38-22-11-5-6-12-23(22)39-30/h3-16,28H,2,17-19H2,1H3,(H,36,37)(H,38,39).
What are the key properties of ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate?
ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate has a molecular weight of 600.64 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-bis[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazine-2-carboxylate is sourced from PubChem (CID 138673006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).