ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate

C44H48N4O3 — CID 59324949

IUPACethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-n3c(C)cc(C(=O)N4CCN(Cc5ccccc5)C[C@H]4Cc4ccccc4)c3-c3ccccc3)c2)CC1
InChIInChI=1S/C44H48N4O3/c1-3-51-44(50)37-22-24-46(25-23-37)38-20-13-21-39(30-38)48-33(2)28-41(42(48)36-18-11-6-12-19-36)43(49)47-27-26-45(31-35-16-9-5-10-17-35)32-40(47)29-34-14-7-4-8-15-34/h4-21,28,30,37,40H,3,22-27,29,31-32H2,1-2H3/t40-/m1/s1
InChIKeyOOSWZEVCJVKNQW-RRHRGVEJSA-N
MW680.89 g/mol
LogP7.80
Rot. Bonds10

About ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate

ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate (PubChem CID 59324949) has the molecular formula C44H48N4O3 and a molecular weight of 680.89 g/mol. Its IUPAC name is ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
PubChem CID59324949
Molecular FormulaC44H48N4O3
Molecular Weight680.89 g/mol
Exact Mass680.37
IUPAC Nameethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-n3c(C)cc(C(=O)N4CCN(Cc5ccccc5)C[C@H]4Cc4ccccc4)c3-c3ccccc3)c2)CC1
InChIInChI=1S/C44H48N4O3/c1-3-51-44(50)37-22-24-46(25-23-37)38-20-13-21-39(30-38)48-33(2)28-41(42(48)36-18-11-6-12-19-36)43(49)47-27-26-45(31-35-16-9-5-10-17-35)32-40(47)29-34-14-7-4-8-15-34/h4-21,28,30,37,40H,3,22-27,29,31-32H2,1-2H3/t40-/m1/s1
InChIKeyOOSWZEVCJVKNQW-RRHRGVEJSA-N
XLogP7.80
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate (CID 59324949) is ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(-n3c(C)cc(C(=O)N4CCN(Cc5ccccc5)C[C@H]4Cc4ccccc4)c3-c3ccccc3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate?
The InChIKey is OOSWZEVCJVKNQW-RRHRGVEJSA-N. The full InChI is InChI=1S/C44H48N4O3/c1-3-51-44(50)37-22-24-46(25-23-37)38-20-13-21-39(30-38)48-33(2)28-41(42(48)36-18-11-6-12-19-36)43(49)47-27-26-45(31-35-16-9-5-10-17-35)32-40(47)29-34-14-7-4-8-15-34/h4-21,28,30,37,40H,3,22-27,29,31-32H2,1-2H3/t40-/m1/s1.
What are the key properties of ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate?
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 680.89 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 59324949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).