2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione

C23H20N2O5 — CID 158943825

IUPAC2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione
SMILESC[C@]1(N2C(=O)c3ccc(CCC(=O)c4ccncc4)cc3C2=O)CCC(=O)CC1=O
InChIInChI=1S/C23H20N2O5/c1-23(9-6-16(26)13-20(23)28)25-21(29)17-4-2-14(12-18(17)22(25)30)3-5-19(27)15-7-10-24-11-8-15/h2,4,7-8,10-12H,3,5-6,9,13H2,1H3/t23-/m0/s1
InChIKeyJKORVJFUBBOUNG-QHCPKHFHSA-N
MW404.42 g/mol
LogP2.57
Rot. Bonds5

About 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione

2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione (PubChem CID 158943825) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione
PubChem CID158943825
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione
SMILESC[C@]1(N2C(=O)c3ccc(CCC(=O)c4ccncc4)cc3C2=O)CCC(=O)CC1=O
InChIInChI=1S/C23H20N2O5/c1-23(9-6-16(26)13-20(23)28)25-21(29)17-4-2-14(12-18(17)22(25)30)3-5-19(27)15-7-10-24-11-8-15/h2,4,7-8,10-12H,3,5-6,9,13H2,1H3/t23-/m0/s1
InChIKeyJKORVJFUBBOUNG-QHCPKHFHSA-N
XLogP2.57
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(Pyridin-3-ylmethyl)isoindoline-1,3-dione
CID 709455
5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 2925330
N-benzyl-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide
CID 1026487
2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)isoindoline-4-carboxamide
CID 3236714
2-(2-(Pyridin-2-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 231380
3-Oxo-2-(2-(pyridin-2-yl)ethyl)isoindoline-4-carboxamide
CID 73774807
3-oxo-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 73776801
3-oxo-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-isoindole-4-carboxamide
CID 73776939
6-[3-(Dimethylamino)propyl]indeno[1,2-c][2,7]naphthyridine-5,11-dione
CID 122179163
6-[3-(Dimethylamino)propyl]indeno[1,2-c][2,6]naphthyridine-5,11-dione
CID 127044083
6-[3-(Dimethylamino)propyl]indeno[2,1-f][1,7]naphthyridine-5,11-dione
CID 127044412
4-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-N-hydroxy-2-phenylbenzamide
CID 162643011

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione?
The IUPAC name of 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione (CID 158943825) is 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione?
The canonical SMILES for 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione is C[C@]1(N2C(=O)c3ccc(CCC(=O)c4ccncc4)cc3C2=O)CCC(=O)CC1=O.
What is the InChIKey of 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione?
The InChIKey is JKORVJFUBBOUNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-23(9-6-16(26)13-20(23)28)25-21(29)17-4-2-14(12-18(17)22(25)30)3-5-19(27)15-7-10-24-11-8-15/h2,4,7-8,10-12H,3,5-6,9,13H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione?
2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione has a molecular weight of 404.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-methyl-2,4-dioxocyclohexyl]-5-(3-oxo-3-pyridin-4-ylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 158943825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).