[1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone

C43H56N6O — CID 142349507

IUPAC[1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CCC1CCN(Cc2cc(C(=O)N3CCN(c4cccc(Cc5ccc(N6CCNCC6)c(C)c5)c4)CC3)n(C)c2)CC1
InChIInChI=1S/C43H56N6O/c1-33-7-4-5-9-39(33)13-11-35-15-19-46(20-16-35)32-38-30-42(45(3)31-38)43(50)49-25-23-47(24-26-49)40-10-6-8-36(29-40)28-37-12-14-41(34(2)27-37)48-21-17-44-18-22-48/h4-10,12,14,27,29-31,35,44H,11,13,15-26,28,32H2,1-3H3
InChIKeyWLBNWGMXHUCTFJ-UHFFFAOYSA-N
MW672.96 g/mol
LogP6.45
Rot. Bonds10

About [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone

[1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone (PubChem CID 142349507) has the molecular formula C43H56N6O and a molecular weight of 672.96 g/mol. Its IUPAC name is [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone
PubChem CID142349507
Molecular FormulaC43H56N6O
Molecular Weight672.96 g/mol
Exact Mass672.45
IUPAC Name[1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CCC1CCN(Cc2cc(C(=O)N3CCN(c4cccc(Cc5ccc(N6CCNCC6)c(C)c5)c4)CC3)n(C)c2)CC1
InChIInChI=1S/C43H56N6O/c1-33-7-4-5-9-39(33)13-11-35-15-19-46(20-16-35)32-38-30-42(45(3)31-38)43(50)49-25-23-47(24-26-49)40-10-6-8-36(29-40)28-37-12-14-41(34(2)27-37)48-21-17-44-18-22-48/h4-10,12,14,27,29-31,35,44H,11,13,15-26,28,32H2,1-3H3
InChIKeyWLBNWGMXHUCTFJ-UHFFFAOYSA-N
XLogP6.45
TPSA46.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone (CID 142349507) is [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone is Cc1ccccc1CCC1CCN(Cc2cc(C(=O)N3CCN(c4cccc(Cc5ccc(N6CCNCC6)c(C)c5)c4)CC3)n(C)c2)CC1.
What is the InChIKey of [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone?
The InChIKey is WLBNWGMXHUCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O/c1-33-7-4-5-9-39(33)13-11-35-15-19-46(20-16-35)32-38-30-42(45(3)31-38)43(50)49-25-23-47(24-26-49)40-10-6-8-36(29-40)28-37-12-14-41(34(2)27-37)48-21-17-44-18-22-48/h4-10,12,14,27,29-31,35,44H,11,13,15-26,28,32H2,1-3H3.
What are the key properties of [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone?
[1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone has a molecular weight of 672.96 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[[4-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methyl]pyrrol-2-yl]-[4-[3-[(3-methyl-4-piperazin-1-ylphenyl)methyl]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 142349507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).