[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone

C37H36BrN3O — CID 59324495

IUPAC[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2[C@H](Cc3ccccc3)CN(Cc3ccccc3)C[C@H]2C)c(-c2ccccc2)n1-c1cccc(Br)c1
InChIInChI=1S/C37H36BrN3O/c1-27-21-35(36(31-17-10-5-11-18-31)40(27)33-20-12-19-32(38)23-33)37(42)41-28(2)24-39(25-30-15-8-4-9-16-30)26-34(41)22-29-13-6-3-7-14-29/h3-21,23,28,34H,22,24-26H2,1-2H3/t28-,34-/m1/s1
InChIKeyDRGNJVWQFNGFGR-XQJOSWFISA-N
MW618.62 g/mol
LogP8.17
Rot. Bonds7

About [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone

[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone (PubChem CID 59324495) has the molecular formula C37H36BrN3O and a molecular weight of 618.62 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
PubChem CID59324495
Molecular FormulaC37H36BrN3O
Molecular Weight618.62 g/mol
Exact Mass617.20
IUPAC Name[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2[C@H](Cc3ccccc3)CN(Cc3ccccc3)C[C@H]2C)c(-c2ccccc2)n1-c1cccc(Br)c1
InChIInChI=1S/C37H36BrN3O/c1-27-21-35(36(31-17-10-5-11-18-31)40(27)33-20-12-19-32(38)23-33)37(42)41-28(2)24-39(25-30-15-8-4-9-16-30)26-34(41)22-29-13-6-3-7-14-29/h3-21,23,28,34H,22,24-26H2,1-2H3/t28-,34-/m1/s1
InChIKeyDRGNJVWQFNGFGR-XQJOSWFISA-N
XLogP8.17
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone (CID 59324495) is [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone is Cc1cc(C(=O)N2[C@H](Cc3ccccc3)CN(Cc3ccccc3)C[C@H]2C)c(-c2ccccc2)n1-c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone?
The InChIKey is DRGNJVWQFNGFGR-XQJOSWFISA-N. The full InChI is InChI=1S/C37H36BrN3O/c1-27-21-35(36(31-17-10-5-11-18-31)40(27)33-20-12-19-32(38)23-33)37(42)41-28(2)24-39(25-30-15-8-4-9-16-30)26-34(41)22-29-13-6-3-7-14-29/h3-21,23,28,34H,22,24-26H2,1-2H3/t28-,34-/m1/s1.
What are the key properties of [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone?
[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone has a molecular weight of 618.62 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 59324495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).