5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one

C31H36N4O — CID 175750870

IUPAC5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2ccc(C3CCN(Cc4cccc(Nc5ccccc5)c4)CC3)cc2CN1C1CCCNC1
InChIInChI=1S/C31H36N4O/c36-31-30-12-11-25(19-26(30)22-35(31)29-10-5-15-32-20-29)24-13-16-34(17-14-24)21-23-6-4-9-28(18-23)33-27-7-2-1-3-8-27/h1-4,6-9,11-12,18-19,24,29,32-33H,5,10,13-17,20-22H2
InChIKeyYPZTUFIFVGJVIJ-UHFFFAOYSA-N
MW480.66 g/mol
LogP5.52
Rot. Bonds6

About 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one

5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175750870) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175750870
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2ccc(C3CCN(Cc4cccc(Nc5ccccc5)c4)CC3)cc2CN1C1CCCNC1
InChIInChI=1S/C31H36N4O/c36-31-30-12-11-25(19-26(30)22-35(31)29-10-5-15-32-20-29)24-13-16-34(17-14-24)21-23-6-4-9-28(18-23)33-27-7-2-1-3-8-27/h1-4,6-9,11-12,18-19,24,29,32-33H,5,10,13-17,20-22H2
InChIKeyYPZTUFIFVGJVIJ-UHFFFAOYSA-N
XLogP5.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-3-yl-5-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
CID 150210420
2-piperidin-3-yl-5-[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
CID 151756022
5-[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 170163613
5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 170163358
2-piperidin-3-yl-5-[1-[(6-propan-2-yloxy-2-pyridinyl)methyl]piperidin-4-yl]-3H-isoindol-1-one
CID 170162528
7-methyl-2-[[4-(1-oxo-2-piperidin-3-yl-3H-isoindol-5-yl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170163491
N-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]benzamide
CID 167293493
3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293554
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
2-piperidin-3-yl-5-(1,2,3,4-tetrahydroquinolin-4-yl)-3H-isoindol-1-one
CID 170163332
2-[3-[[4-[1-oxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-4-yl)-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 163260188
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175750870) is 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2ccc(C3CCN(Cc4cccc(Nc5ccccc5)c4)CC3)cc2CN1C1CCCNC1.
What is the InChIKey of 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is YPZTUFIFVGJVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c36-31-30-12-11-25(19-26(30)22-35(31)29-10-5-15-32-20-29)24-13-16-34(17-14-24)21-23-6-4-9-28(18-23)33-27-7-2-1-3-8-27/h1-4,6-9,11-12,18-19,24,29,32-33H,5,10,13-17,20-22H2.
What are the key properties of 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one?
5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 480.66 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-anilinophenyl)methyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175750870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).