tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate

C25H29N3O6 — CID 166982444

IUPACtert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2C=O)CC1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(33)28-13-11-16(12-14-28)7-8-17-5-4-6-18(19(17)15-29)22(31)26-20-9-10-21(30)27-23(20)32/h4-6,15-16,20H,9-14H2,1-3H3,(H,26,31)(H,27,30,32)
InChIKeyVLTLZNHLQYLODK-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate (PubChem CID 166982444) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate
PubChem CID166982444
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2C=O)CC1
InChIInChI=1S/C25H29N3O6/c1-25(2,3)34-24(33)28-13-11-16(12-14-28)7-8-17-5-4-6-18(19(17)15-29)22(31)26-20-9-10-21(30)27-23(20)32/h4-6,15-16,20H,9-14H2,1-3H3,(H,26,31)(H,27,30,32)
InChIKeyVLTLZNHLQYLODK-UHFFFAOYSA-N
XLogP2.03
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-formylphenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 178155544
tert-butyl 4-[2-[(2,6-dioxopiperidin-3-yl)amino]benzoyl]piperazine-1-carboxylate
CID 177301521
tert-butyl 4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 156505960
tert-butyl 4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 162726270
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
CID 121448796
tert-butyl 4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]piperidine-1-carboxylate
CID 167009795
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 175838749
N-[(3R)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 165380137
1-bromo-N-(2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxamide
CID 158971720
tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate
CID 177072798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate (CID 166982444) is tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2cccc(C(=O)NC3CCC(=O)NC3=O)c2C=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate?
The InChIKey is VLTLZNHLQYLODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-25(2,3)34-24(33)28-13-11-16(12-14-28)7-8-17-5-4-6-18(19(17)15-29)22(31)26-20-9-10-21(30)27-23(20)32/h4-6,15-16,20H,9-14H2,1-3H3,(H,26,31)(H,27,30,32).
What are the key properties of tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 166982444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).