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

C25H31N5 — CID 29025981

IUPAC1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
SMILESc1ccc(N2CCN([C@H]3CCCN(Cc4cccn4-c4ccccn4)C3)CC2)cc1
InChIInChI=1S/C25H31N5/c1-2-8-22(9-3-1)28-16-18-29(19-17-28)23-10-6-14-27(20-23)21-24-11-7-15-30(24)25-12-4-5-13-26-25/h1-5,7-9,11-13,15,23H,6,10,14,16-21H2/t23-/m0/s1
InChIKeyDZDQNOPGIHQEMH-QHCPKHFHSA-N
MW401.56 g/mol
LogP3.66
Rot. Bonds5

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

1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine (PubChem CID 29025981) has the molecular formula C25H31N5 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine.

Molecular Properties

Compound Name1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
PubChem CID29025981
Molecular FormulaC25H31N5
Molecular Weight401.56 g/mol
Exact Mass401.26
IUPAC Name1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
SMILESc1ccc(N2CCN([C@H]3CCCN(Cc4cccn4-c4ccccn4)C3)CC2)cc1
InChIInChI=1S/C25H31N5/c1-2-8-22(9-3-1)28-16-18-29(19-17-28)23-10-6-14-27(20-23)21-24-11-7-15-30(24)25-12-4-5-13-26-25/h1-5,7-9,11-13,15,23H,6,10,14,16-21H2/t23-/m0/s1
InChIKeyDZDQNOPGIHQEMH-QHCPKHFHSA-N
XLogP3.66
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 45195712
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45201583
1-(2-methylphenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 45199090
N-phenyl-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 45244125
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45206430
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 50965676
[1-[[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine
CID 45243962
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]-1,3-thiazole
CID 56718757
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
(4-chlorophenyl)-[(3R)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 42520305
2-methyl-3-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]quinoxaline
CID 56703574
2-[2-[[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine
CID 29208732

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
The IUPAC name of 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine (CID 29025981) is 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine.
What is the SMILES notation for 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
The canonical SMILES for 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine is c1ccc(N2CCN([C@H]3CCCN(Cc4cccn4-c4ccccn4)C3)CC2)cc1.
What is the InChIKey of 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
The InChIKey is DZDQNOPGIHQEMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5/c1-2-8-22(9-3-1)28-16-18-29(19-17-28)23-10-6-14-27(20-23)21-24-11-7-15-30(24)25-12-4-5-13-26-25/h1-5,7-9,11-13,15,23H,6,10,14,16-21H2/t23-/m0/s1.
What are the key properties of 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine?
1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine has a molecular weight of 401.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine is sourced from PubChem (CID 29025981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).