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

C26H33N5O4 — CID 166426372

IUPACN-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
SMILESCN(C)CCCNC(=O)N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H33N5O4/c1-29(2)14-4-13-27-26(35)30-15-11-18(12-16-30)7-8-19-5-3-6-20-21(19)17-31(25(20)34)22-9-10-23(32)28-24(22)33/h3,5-6,18,22H,4,9-17H2,1-2H3,(H,27,35)(H,28,32,33)
InChIKeyKHBBYUPWEABNSN-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.17
Rot. Bonds5

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

N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide (PubChem CID 166426372) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
PubChem CID166426372
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC NameN-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide
SMILESCN(C)CCCNC(=O)N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H33N5O4/c1-29(2)14-4-13-27-26(35)30-15-11-18(12-16-30)7-8-19-5-3-6-20-21(19)17-31(25(20)34)22-9-10-23(32)28-24(22)33/h3,5-6,18,22H,4,9-17H2,1-2H3,(H,27,35)(H,28,32,33)
InChIKeyKHBBYUPWEABNSN-UHFFFAOYSA-N
XLogP1.17
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 167990796
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-(3-fluorobenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426293
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-[2-(6-methyl-3-pyridinyl)acetyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426326
2-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 166419018
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
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-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide (CID 166426372) is N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide is CN(C)CCCNC(=O)N1CCC(C#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?
The InChIKey is KHBBYUPWEABNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-29(2)14-4-13-27-26(35)30-15-11-18(12-16-30)7-8-19-5-3-6-20-21(19)17-31(25(20)34)22-9-10-23(32)28-24(22)33/h3,5-6,18,22H,4,9-17H2,1-2H3,(H,27,35)(H,28,32,33).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide?
N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidine-1-carboxamide is sourced from PubChem (CID 166426372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).