2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one

C26H34N5O4+ — CID 163833169

IUPAC2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one
SMILESCC(C)n1cc(CN[C@@H]2CCCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)[NH+]=C2O)C3=O)cn1
InChIInChI=1S/C26H33N5O4/c1-16(2)31-14-17(13-28-31)12-27-21-5-3-4-6-23(21)35-19-7-8-20-18(11-19)15-30(26(20)34)22-9-10-24(32)29-25(22)33/h7-8,11,13-14,16,21-23,27H,3-6,9-10,12,15H2,1-2H3,(H,29,32,33)/p+1/t21-,22?,23-/m1/s1
InChIKeyOFLHPZKPQILJCJ-OJVMETQDSA-O
MW480.59 g/mol
LogP1.63
Rot. Bonds7

About 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one (PubChem CID 163833169) has the molecular formula C26H34N5O4+ and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one
PubChem CID163833169
Molecular FormulaC26H34N5O4+
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one
SMILESCC(C)n1cc(CN[C@@H]2CCCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)[NH+]=C2O)C3=O)cn1
InChIInChI=1S/C26H33N5O4/c1-16(2)31-14-17(13-28-31)12-27-21-5-3-4-6-23(21)35-19-7-8-20-18(11-19)15-30(26(20)34)22-9-10-24(32)29-25(22)33/h7-8,11,13-14,16,21-23,27H,3-6,9-10,12,15H2,1-2H3,(H,29,32,33)/p+1/t21-,22?,23-/m1/s1
InChIKeyOFLHPZKPQILJCJ-OJVMETQDSA-O
XLogP1.63
TPSA110.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one
CID 163481351
5-[(1R,2R)-2-[(2,4-difluorophenyl)methylamino]cyclohexyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163416948
3-[6-[(1S,2S)-2-[(1-ethylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300145
5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163911655
3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300323
3-[3-oxo-6-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151773448
5-[2-[2,2-difluoroethyl(ethyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
CID 163938201
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1R,2S)-2-(pyrimidin-5-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158037802
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[(1S,2R)-2-(pyridin-3-ylmethylamino)cyclohexyl]oxy-3H-isoindol-1-one
CID 158076784
3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300207
2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one
CID 163841956

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one (CID 163833169) is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one is CC(C)n1cc(CN[C@@H]2CCCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)[NH+]=C2O)C3=O)cn1.
What is the InChIKey of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one?
The InChIKey is OFLHPZKPQILJCJ-OJVMETQDSA-O. The full InChI is InChI=1S/C26H33N5O4/c1-16(2)31-14-17(13-28-31)12-27-21-5-3-4-6-23(21)35-19-7-8-20-18(11-19)15-30(26(20)34)22-9-10-24(32)29-25(22)33/h7-8,11,13-14,16,21-23,27H,3-6,9-10,12,15H2,1-2H3,(H,29,32,33)/p+1/t21-,22?,23-/m1/s1.
What are the key properties of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one?
2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one has a molecular weight of 480.59 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[(1-propan-2-ylpyrazol-4-yl)methylamino]cyclohexyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 163833169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).