1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one

C26H29N3O2 — CID 174701661

IUPAC1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCC([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C26H29N3O2/c1-2-25(30)21-9-5-6-10-22(21)28-13-11-18(12-14-28)26(31)15-23-19-7-3-4-8-20(19)24-16-27-17-29(23)24/h3-10,16-18,23,26,31H,2,11-15H2,1H3/t23-,26+/m1/s1
InChIKeyYZDOSRXUMDFMEE-BVAGGSTKSA-N
MW415.54 g/mol
LogP4.71
Rot. Bonds6

About 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one

1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one (PubChem CID 174701661) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one
PubChem CID174701661
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1ccccc1N1CCC([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C26H29N3O2/c1-2-25(30)21-9-5-6-10-22(21)28-13-11-18(12-14-28)26(31)15-23-19-7-3-4-8-20(19)24-16-27-17-29(23)24/h3-10,16-18,23,26,31H,2,11-15H2,1H3/t23-,26+/m1/s1
InChIKeyYZDOSRXUMDFMEE-BVAGGSTKSA-N
XLogP4.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one (CID 174701661) is 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one is CCC(=O)c1ccccc1N1CCC([C@@H](O)C[C@@H]2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?
The InChIKey is YZDOSRXUMDFMEE-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-25(30)21-9-5-6-10-22(21)28-13-11-18(12-14-28)26(31)15-23-19-7-3-4-8-20(19)24-16-27-17-29(23)24/h3-10,16-18,23,26,31H,2,11-15H2,1H3/t23-,26+/m1/s1.
What are the key properties of 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one?
1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(1S)-1-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]piperidin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 174701661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).