1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine

C26H33N5 — CID 45199090

IUPAC1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
SMILESCc1ccccc1N1CCN(C2CCCN(Cc3cccn3-c3ccccn3)C2)CC1
InChIInChI=1S/C26H33N5/c1-22-8-2-3-11-25(22)30-18-16-29(17-19-30)23-9-6-14-28(20-23)21-24-10-7-15-31(24)26-12-4-5-13-27-26/h2-5,7-8,10-13,15,23H,6,9,14,16-21H2,1H3
InChIKeyAFJONKXKVPKHIE-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.97
Rot. Bonds5

About 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine

1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine (PubChem CID 45199090) has the molecular formula C26H33N5 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
PubChem CID45199090
Molecular FormulaC26H33N5
Molecular Weight415.58 g/mol
Exact Mass415.27
IUPAC Name1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
SMILESCc1ccccc1N1CCN(C2CCCN(Cc3cccn3-c3ccccn3)C2)CC1
InChIInChI=1S/C26H33N5/c1-22-8-2-3-11-25(22)30-18-16-29(17-19-30)23-9-6-14-28(20-23)21-24-10-7-15-31(24)26-12-4-5-13-27-26/h2-5,7-8,10-13,15,23H,6,9,14,16-21H2,1H3
InChIKeyAFJONKXKVPKHIE-UHFFFAOYSA-N
XLogP3.97
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 29025981
1-(4-fluorophenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 45195712
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45206430
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45201583
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
[1-[[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
CID 45243962
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
2-[3-[[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 45249761
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetamide
CID 56890289
2-[2-[[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine
CID 29208732
4-[[(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2,6-dimethylphenol
CID 51636098

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
The IUPAC name of 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine (CID 45199090) is 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine.
What is the SMILES notation for 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
The canonical SMILES for 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine is Cc1ccccc1N1CCN(C2CCCN(Cc3cccn3-c3ccccn3)C2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
The InChIKey is AFJONKXKVPKHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5/c1-22-8-2-3-11-25(22)30-18-16-29(17-19-30)23-9-6-14-28(20-23)21-24-10-7-15-31(24)26-12-4-5-13-27-26/h2-5,7-8,10-13,15,23H,6,9,14,16-21H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine has a molecular weight of 415.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine is sourced from PubChem (CID 45199090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).