4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide

C27H27N5O4 — CID 167990796

IUPAC4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccnc(NC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C27H27N5O4/c1-17-9-12-28-23(15-17)29-27(36)31-13-10-18(11-14-31)5-6-19-3-2-4-20-21(19)16-32(26(20)35)22-7-8-24(33)30-25(22)34/h2-4,9,12,15,18,22H,7-8,10-11,13-14,16H2,1H3,(H,28,29,36)(H,30,33,34)
InChIKeyWYDVUTQXPGGKLV-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.45
Rot. Bonds2

About 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide

4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide (PubChem CID 167990796) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide
PubChem CID167990796
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccnc(NC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C27H27N5O4/c1-17-9-12-28-23(15-17)29-27(36)31-13-10-18(11-14-31)5-6-19-3-2-4-20-21(19)16-32(26(20)35)22-7-8-24(33)30-25(22)34/h2-4,9,12,15,18,22H,7-8,10-11,13-14,16H2,1H3,(H,28,29,36)(H,30,33,34)
InChIKeyWYDVUTQXPGGKLV-UHFFFAOYSA-N
XLogP2.45
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
CID 166426372
3-[7-[2-[1-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426326
3-[7-[2-[1-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426293
N-[(1-cyanocyclopropyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
CID 166426395
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-methylpiperidine-1-sulfonamide
CID 167833547
3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172732200
3-[7-[2-[1-(3-methyl-4-pyridinyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426354
3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426379
3-[7-[2-[1-[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166428406
3-[7-[2-[1-(3-aminoquinoxalin-2-yl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426338
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758337

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide (CID 167990796) is 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide is Cc1ccnc(NC(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.
What is the InChIKey of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide?
The InChIKey is WYDVUTQXPGGKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-17-9-12-28-23(15-17)29-27(36)31-13-10-18(11-14-31)5-6-19-3-2-4-20-21(19)16-32(26(20)35)22-7-8-24(33)30-25(22)34/h2-4,9,12,15,18,22H,7-8,10-11,13-14,16H2,1H3,(H,28,29,36)(H,30,33,34).
What are the key properties of 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide?
4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]-N-(4-methyl-2-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 167990796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).