2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione

C29H29N3O4 — CID 161039594

IUPAC2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
SMILESC#Cc1ccc(CN2CCC(CCc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)CC2)cn1
InChIInChI=1S/C29H29N3O4/c1-2-22-9-7-20(17-30-22)18-31-14-12-19(13-15-31)6-8-21-4-3-5-24-27(21)29(36)32(28(24)35)25-11-10-23(33)16-26(25)34/h1,3-5,7,9,17,19,25H,6,8,10-16,18H2
InChIKeyUASCPPHYKWCKOP-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.19
Rot. Bonds6

About 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 161039594) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
PubChem CID161039594
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
SMILESC#Cc1ccc(CN2CCC(CCc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)CC2)cn1
InChIInChI=1S/C29H29N3O4/c1-2-22-9-7-20(17-30-22)18-31-14-12-19(13-15-31)6-8-21-4-3-5-24-27(21)29(36)32(28(24)35)25-11-10-23(33)16-26(25)34/h1,3-5,7,9,17,19,25H,6,8,10-16,18H2
InChIKeyUASCPPHYKWCKOP-UHFFFAOYSA-N
XLogP3.19
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 161120785
4-[2-[1-[[6-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]-3-pyridinyl]methyl]azetidin-3-yl]ethyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 159532963
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione
CID 138574795
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 158906408
4-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-2-fluorophenyl]methyl]piperazin-1-yl]benzamide;5-[4-[[4-[2-[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]ethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide
CID 165017521
4-[2-[1-(cyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175655712
3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138574827
3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]quinoxaline-2-carboxamide
CID 58307246
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione (CID 161039594) is 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione is C#Cc1ccc(CN2CCC(CCc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)CC2)cn1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is UASCPPHYKWCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-22-9-7-20(17-30-22)18-31-14-12-19(13-15-31)6-8-21-4-3-5-24-27(21)29(36)32(28(24)35)25-11-10-23(33)16-26(25)34/h1,3-5,7,9,17,19,25H,6,8,10-16,18H2.
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 483.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161039594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).