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

C44H50Cl2N8O3 — CID 134515639

IUPAC4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CN2CCN(c3cc(-c4cccc(N5CCN(C(=O)c6cc(CN7CCN(c8ccccc8Cl)CC7)cn6C)CC5)c4)ccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C44H50Cl2N8O3/c1-47-28-32(30-49-12-16-52(17-13-49)39-9-4-3-8-37(39)45)24-41(47)43(55)54-22-20-51(21-23-54)36-7-5-6-34(26-36)35-10-11-38(46)40(27-35)53-18-14-50(15-19-53)31-33-25-42(44(56)57)48(2)29-33/h3-11,24-29H,12-23,30-31H2,1-2H3,(H,56,57)
InChIKeyUJULXMFPMUOUOY-UHFFFAOYSA-N
MW809.84 g/mol
LogP6.64
Rot. Bonds10

About 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-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]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 134515639) has the molecular formula C44H50Cl2N8O3 and a molecular weight of 809.84 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]piperazin-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]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID134515639
Molecular FormulaC44H50Cl2N8O3
Molecular Weight809.84 g/mol
Exact Mass808.34
IUPAC Name4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(CN2CCN(c3cc(-c4cccc(N5CCN(C(=O)c6cc(CN7CCN(c8ccccc8Cl)CC7)cn6C)CC5)c4)ccc3Cl)CC2)cc1C(=O)O
InChIInChI=1S/C44H50Cl2N8O3/c1-47-28-32(30-49-12-16-52(17-13-49)39-9-4-3-8-37(39)45)24-41(47)43(55)54-22-20-51(21-23-54)36-7-5-6-34(26-36)35-10-11-38(46)40(27-35)53-18-14-50(15-19-53)31-33-25-42(44(56)57)48(2)29-33/h3-11,24-29H,12-23,30-31H2,1-2H3,(H,56,57)
InChIKeyUJULXMFPMUOUOY-UHFFFAOYSA-N
XLogP6.64
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.84
LogP ≤ 56.64
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]piperazin-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]piperazin-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]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid (CID 134515639) is 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-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]piperazin-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]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(CN2CCN(c3cc(-c4cccc(N5CCN(C(=O)c6cc(CN7CCN(c8ccccc8Cl)CC7)cn6C)CC5)c4)ccc3Cl)CC2)cc1C(=O)O.
What is the InChIKey of 4-[[4-[2-chloro-5-[3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is UJULXMFPMUOUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50Cl2N8O3/c1-47-28-32(30-49-12-16-52(17-13-49)39-9-4-3-8-37(39)45)24-41(47)43(55)54-22-20-51(21-23-54)36-7-5-6-34(26-36)35-10-11-38(46)40(27-35)53-18-14-50(15-19-53)31-33-25-42(44(56)57)48(2)29-33/h3-11,24-29H,12-23,30-31H2,1-2H3,(H,56,57).
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]piperazin-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]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 809.84 g/mol, XLogP of 6.64, 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]piperazin-1-yl]phenyl]phenyl]piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 134515639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).