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

C38H38N4O3 — CID 69266587

IUPAC[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1COC(N)=O
InChIInChI=1S/C38H38N4O3/c1-28-23-34(36(31-17-9-4-10-18-31)42(28)35-20-12-11-19-32(35)27-45-38(39)44)37(43)41-22-21-40(25-30-15-7-3-8-16-30)26-33(41)24-29-13-5-2-6-14-29/h2-20,23,33H,21-22,24-27H2,1H3,(H2,39,44)/t33-/m1/s1
InChIKeyBDHMNAHZIUAPDW-MGBGTMOVSA-N
MW598.75 g/mol
LogP6.62
Rot. Bonds9

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

[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate (PubChem CID 69266587) has the molecular formula C38H38N4O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
PubChem CID69266587
Molecular FormulaC38H38N4O3
Molecular Weight598.75 g/mol
Exact Mass598.29
IUPAC Name[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1COC(N)=O
InChIInChI=1S/C38H38N4O3/c1-28-23-34(36(31-17-9-4-10-18-31)42(28)35-20-12-11-19-32(35)27-45-38(39)44)37(43)41-22-21-40(25-30-15-7-3-8-16-30)26-33(41)24-29-13-5-2-6-14-29/h2-20,23,33H,21-22,24-27H2,1H3,(H2,39,44)/t33-/m1/s1
InChIKeyBDHMNAHZIUAPDW-MGBGTMOVSA-N
XLogP6.62
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
CID 59324596
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 86641760
2-[4-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-2-yl]phenoxy]acetamide
CID 70313650
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] 3,3-dimethylbutaneperoxoate
CID 90789591
2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
CID 68665139
(2,4-dibenzylpiperazin-1-yl)-[2-(4-ethoxyphenyl)-1-(3-hydroxy-2-methoxyphenyl)-5-methylpyrrol-3-yl]methanone;formic acid
CID 143526739
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
2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-2-phenylpyrrol-1-yl]-N-(4-hydroxybutyl)acetamide
CID 59324974

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate?
The IUPAC name of [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate (CID 69266587) is [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate.
What is the SMILES notation for [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate?
The canonical SMILES for [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate is Cc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)c(-c2ccccc2)n1-c1ccccc1COC(N)=O.
What is the InChIKey of [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate?
The InChIKey is BDHMNAHZIUAPDW-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H38N4O3/c1-28-23-34(36(31-17-9-4-10-18-31)42(28)35-20-12-11-19-32(35)27-45-38(39)44)37(43)41-22-21-40(25-30-15-7-3-8-16-30)26-33(41)24-29-13-5-2-6-14-29/h2-20,23,33H,21-22,24-27H2,1H3,(H2,39,44)/t33-/m1/s1.
What are the key properties of [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate?
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate has a molecular weight of 598.75 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate is sourced from PubChem (CID 69266587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).