2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide

C39H40N4O5 — CID 70313650

IUPAC2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
SMILESCOc1c(O)cccc1-n1c(C)cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C39H40N4O5/c1-27-22-33(37(30-16-18-32(19-17-30)48-26-36(40)45)43(27)34-14-9-15-35(44)38(34)47-2)39(46)42-21-20-41(24-29-12-7-4-8-13-29)25-31(42)23-28-10-5-3-6-11-28/h3-19,22,31,44H,20-21,23-26H2,1-2H3,(H2,40,45)/t31-/m1/s1
InChIKeyGQDMSYZEWXVUTB-WJOKGBTCSA-N
MW644.77 g/mol
LogP5.60
Rot. Bonds11

About 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide

2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide (PubChem CID 70313650) has the molecular formula C39H40N4O5 and a molecular weight of 644.77 g/mol. Its IUPAC name is 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
PubChem CID70313650
Molecular FormulaC39H40N4O5
Molecular Weight644.77 g/mol
Exact Mass644.30
IUPAC Name2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
SMILESCOc1c(O)cccc1-n1c(C)cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C39H40N4O5/c1-27-22-33(37(30-16-18-32(19-17-30)48-26-36(40)45)43(27)34-14-9-15-35(44)38(34)47-2)39(46)42-21-20-41(24-29-12-7-4-8-13-29)25-31(42)23-28-10-5-3-6-11-28/h3-19,22,31,44H,20-21,23-26H2,1-2H3,(H2,40,45)/t31-/m1/s1
InChIKeyGQDMSYZEWXVUTB-WJOKGBTCSA-N
XLogP5.60
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
CID 143526739
2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
CID 59324596
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 86641760
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591
N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
CID 59325185
[(2R)-2-benzylpiperazin-1-yl]-(5-methyl-1,2-diphenylpyrrol-3-yl)methanone
CID 59324752
[1-(3-bromophenyl)-5-methyl-2-phenylpyrrol-3-yl]-[(2R,6R)-2,4-dibenzyl-6-methylpiperazin-1-yl]methanone
CID 59324495
tert-butyl (3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[[4-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 59325024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide (CID 70313650) is 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide is COc1c(O)cccc1-n1c(C)cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c1-c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
The InChIKey is GQDMSYZEWXVUTB-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H40N4O5/c1-27-22-33(37(30-16-18-32(19-17-30)48-26-36(40)45)43(27)34-14-9-15-35(44)38(34)47-2)39(46)42-21-20-41(24-29-12-7-4-8-13-29)25-31(42)23-28-10-5-3-6-11-28/h3-19,22,31,44H,20-21,23-26H2,1-2H3,(H2,40,45)/t31-/m1/s1.
What are the key properties of 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide?
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide has a molecular weight of 644.77 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide is sourced from PubChem (CID 70313650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).