[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone

C29H29N3O — CID 59324752

IUPAC[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C29H29N3O/c1-22-19-27(28(24-13-7-3-8-14-24)32(22)25-15-9-4-10-16-25)29(33)31-18-17-30-21-26(31)20-23-11-5-2-6-12-23/h2-16,19,26,30H,17-18,20-21H2,1H3/t26-/m1/s1
InChIKeyFLHCARKCOPPXGR-AREMUKBSSA-N
MW435.57 g/mol
LogP5.11
Rot. Bonds5

About [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone

[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone (PubChem CID 59324752) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
PubChem CID59324752
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C29H29N3O/c1-22-19-27(28(24-13-7-3-8-14-24)32(22)25-15-9-4-10-16-25)29(33)31-18-17-30-21-26(31)20-23-11-5-2-6-12-23/h2-16,19,26,30H,17-18,20-21H2,1H3/t26-/m1/s1
InChIKeyFLHCARKCOPPXGR-AREMUKBSSA-N
XLogP5.11
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone (CID 59324752) is [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone?
The InChIKey is FLHCARKCOPPXGR-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29N3O/c1-22-19-27(28(24-13-7-3-8-14-24)32(22)25-15-9-4-10-16-25)29(33)31-18-17-30-21-26(31)20-23-11-5-2-6-12-23/h2-16,19,26,30H,17-18,20-21H2,1H3/t26-/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone?
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone has a molecular weight of 435.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone is sourced from PubChem (CID 59324752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).