1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone

C29H31N3O — CID 153133094

IUPAC1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(C(C)c5ccccc5)C4)cc32)ccn1
InChIInChI=1S/C29H31N3O/c1-20-15-25(12-13-30-20)29-27-17-24(10-11-26(27)18-31-29)28(33)16-22-7-6-14-32(19-22)21(2)23-8-4-3-5-9-23/h3-5,8-13,15,17,21-22H,6-7,14,16,18-19H2,1-2H3/t21?,22-/m0/s1
InChIKeyVXCVWQIBDTUWRQ-KEKNWZKVSA-N
MW437.59 g/mol
LogP5.79
Rot. Bonds6

About 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone

1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone (PubChem CID 153133094) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone
PubChem CID153133094
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(C(C)c5ccccc5)C4)cc32)ccn1
InChIInChI=1S/C29H31N3O/c1-20-15-25(12-13-30-20)29-27-17-24(10-11-26(27)18-31-29)28(33)16-22-7-6-14-32(19-22)21(2)23-8-4-3-5-9-23/h3-5,8-13,15,17,21-22H,6-7,14,16,18-19H2,1-2H3/t21?,22-/m0/s1
InChIKeyVXCVWQIBDTUWRQ-KEKNWZKVSA-N
XLogP5.79
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 147163811
2-[3-(2-fluorophenoxy)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 147911629
(5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one
CID 159630089
1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide
CID 159282291
2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 158981603
methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 159335705
2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 160502091
2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 161055734
[2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate
CID 160976861
N-methyl-1-[1-(1-phenylethyl)piperidin-3-yl]methanamine;hydrochloride
CID 119914413
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
2-[(3S)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-(2,3-dihydro-1H-inden-1-yl)piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]ethanone
CID 159319375

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone?
The IUPAC name of 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone (CID 153133094) is 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone?
The canonical SMILES for 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone is Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(C(C)c5ccccc5)C4)cc32)ccn1.
What is the InChIKey of 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone?
The InChIKey is VXCVWQIBDTUWRQ-KEKNWZKVSA-N. The full InChI is InChI=1S/C29H31N3O/c1-20-15-25(12-13-30-20)29-27-17-24(10-11-26(27)18-31-29)28(33)16-22-7-6-14-32(19-22)21(2)23-8-4-3-5-9-23/h3-5,8-13,15,17,21-22H,6-7,14,16,18-19H2,1-2H3/t21?,22-/m0/s1.
What are the key properties of 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone?
1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone has a molecular weight of 437.59 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone is sourced from PubChem (CID 153133094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).