[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone

C37H35N7O — CID 59325096

IUPAC[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C37H35N7O/c1-27-22-34(35(30-16-9-4-10-17-30)44(27)32-19-11-18-31(24-32)36-38-40-41-39-36)37(45)43-21-20-42(25-29-14-7-3-8-15-29)26-33(43)23-28-12-5-2-6-13-28/h2-19,22,24,33H,20-21,23,25-26H2,1H3,(H,38,39,40,41)/t33-/m1/s1
InChIKeyIOZVKYUVUYCALH-MGBGTMOVSA-N
MW593.74 g/mol
LogP6.20
Rot. Bonds8

About [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone

[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone (PubChem CID 59325096) has the molecular formula C37H35N7O and a molecular weight of 593.74 g/mol. Its IUPAC name is [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
PubChem CID59325096
Molecular FormulaC37H35N7O
Molecular Weight593.74 g/mol
Exact Mass593.29
IUPAC Name[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C37H35N7O/c1-27-22-34(35(30-16-9-4-10-17-30)44(27)32-19-11-18-31(24-32)36-38-40-41-39-36)37(45)43-21-20-42(25-29-14-7-3-8-15-29)26-33(43)23-28-12-5-2-6-13-28/h2-19,22,24,33H,20-21,23,25-26H2,1H3,(H,38,39,40,41)/t33-/m1/s1
InChIKeyIOZVKYUVUYCALH-MGBGTMOVSA-N
XLogP6.20
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone?
The IUPAC name of [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone (CID 59325096) is [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone.
What is the SMILES notation for [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone?
The canonical SMILES for [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone?
The InChIKey is IOZVKYUVUYCALH-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H35N7O/c1-27-22-34(35(30-16-9-4-10-17-30)44(27)32-19-11-18-31(24-32)36-38-40-41-39-36)37(45)43-21-20-42(25-29-14-7-3-8-15-29)26-33(43)23-28-12-5-2-6-13-28/h2-19,22,24,33H,20-21,23,25-26H2,1H3,(H,38,39,40,41)/t33-/m1/s1.
What are the key properties of [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone?
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone has a molecular weight of 593.74 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone is sourced from PubChem (CID 59325096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).