4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid

C45H52Cl2N8O3 — CID 134515636

IUPAC4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCC1CN(c2cccc(-c3ccc(Cl)c(N4CCN(Cc5cc(C(=O)O)n(C)c5)CC4)c3)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C
InChIInChI=1S/C45H52Cl2N8O3/c1-32-27-54(21-22-55(32)44(56)42-23-33(28-48(42)2)30-50-13-17-52(18-14-50)40-10-5-4-9-38(40)46)37-8-6-7-35(25-37)36-11-12-39(47)41(26-36)53-19-15-51(16-20-53)31-34-24-43(45(57)58)49(3)29-34/h4-12,23-26,28-29,32H,13-22,27,30-31H2,1-3H3,(H,57,58)
InChIKeyDWEXYBYASYDBOR-UHFFFAOYSA-N
MW823.87 g/mol
LogP7.03
Rot. Bonds10

About 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid

4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 134515636) has the molecular formula C45H52Cl2N8O3 and a molecular weight of 823.87 g/mol. Its IUPAC name is 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID134515636
Molecular FormulaC45H52Cl2N8O3
Molecular Weight823.87 g/mol
Exact Mass822.35
IUPAC Name4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCC1CN(c2cccc(-c3ccc(Cl)c(N4CCN(Cc5cc(C(=O)O)n(C)c5)CC4)c3)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C
InChIInChI=1S/C45H52Cl2N8O3/c1-32-27-54(21-22-55(32)44(56)42-23-33(28-48(42)2)30-50-13-17-52(18-14-50)40-10-5-4-9-38(40)46)37-8-6-7-35(25-37)36-11-12-39(47)41(26-36)53-19-15-51(16-20-53)31-34-24-43(45(57)58)49(3)29-34/h4-12,23-26,28-29,32H,13-22,27,30-31H2,1-3H3,(H,57,58)
InChIKeyDWEXYBYASYDBOR-UHFFFAOYSA-N
XLogP7.03
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.87
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid (CID 134515636) is 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid is CC1CN(c2cccc(-c3ccc(Cl)c(N4CCN(Cc5cc(C(=O)O)n(C)c5)CC4)c3)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.
What is the InChIKey of 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is DWEXYBYASYDBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52Cl2N8O3/c1-32-27-54(21-22-55(32)44(56)42-23-33(28-48(42)2)30-50-13-17-52(18-14-50)40-10-5-4-9-38(40)46)37-8-6-7-35(25-37)36-11-12-39(47)41(26-36)53-19-15-51(16-20-53)31-34-24-43(45(57)58)49(3)29-34/h4-12,23-26,28-29,32H,13-22,27,30-31H2,1-3H3,(H,57,58).
What are the key properties of 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 823.87 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 134515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).