3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid

C24H30N4O7 — CID 175220086

IUPAC3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(CNC4CCC(=O)NC4=O)c(C(=O)O)oc3c2)CC1
InChIInChI=1S/C24H30N4O7/c1-24(2,3)35-23(33)28-10-8-27(9-11-28)14-4-5-15-16(20(22(31)32)34-18(15)12-14)13-25-17-6-7-19(29)26-21(17)30/h4-5,12,17,25H,6-11,13H2,1-3H3,(H,31,32)(H,26,29,30)
InChIKeyGTMSLNALXQDYLW-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.08
Rot. Bonds5

About 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid

3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 175220086) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
PubChem CID175220086
Molecular FormulaC24H30N4O7
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(CNC4CCC(=O)NC4=O)c(C(=O)O)oc3c2)CC1
InChIInChI=1S/C24H30N4O7/c1-24(2,3)35-23(33)28-10-8-27(9-11-28)14-4-5-15-16(20(22(31)32)34-18(15)12-14)13-25-17-6-7-19(29)26-21(17)30/h4-5,12,17,25H,6-11,13H2,1-3H3,(H,31,32)(H,26,29,30)
InChIKeyGTMSLNALXQDYLW-UHFFFAOYSA-N
XLogP2.08
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazine-1-carboxylate
CID 146573080
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
(4aR)-7-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 175983902
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-4-methyl-1,3-dioxopyrrolo[3,4-b]indol-6-yl]piperazine-1-carboxylate
CID 170669672
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-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168
6-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexa-1,5-diene-1-carboxylic acid
CID 134580175
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749705

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid (CID 175220086) is 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3c(CNC4CCC(=O)NC4=O)c(C(=O)O)oc3c2)CC1.
What is the InChIKey of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The InChIKey is GTMSLNALXQDYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-24(2,3)35-23(33)28-10-8-27(9-11-28)14-4-5-15-16(20(22(31)32)34-18(15)12-14)13-25-17-6-7-19(29)26-21(17)30/h4-5,12,17,25H,6-11,13H2,1-3H3,(H,31,32)(H,26,29,30).
What are the key properties of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175220086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).