tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate

C24H32N4O7 — CID 156711632

IUPACtert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)C(CO)C3)cc2C1=O
InChIInChI=1S/C24H32N4O7/c1-24(2,3)35-23(34)27-10-9-26(12-17(27)14-30)15-5-7-18-19(11-15)22(33)28(21(18)32)16(13-29)6-8-20(31)25-4/h5,7,11,13,16-17,30H,6,8-10,12,14H2,1-4H3,(H,25,31)
InChIKeyRNILBTHSTZGZGY-UHFFFAOYSA-N
MW488.54 g/mol
LogP0.79
Rot. Bonds7

About tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate (PubChem CID 156711632) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
PubChem CID156711632
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)C(CO)C3)cc2C1=O
InChIInChI=1S/C24H32N4O7/c1-24(2,3)35-23(34)27-10-9-26(12-17(27)14-30)15-5-7-18-19(11-15)22(33)28(21(18)32)16(13-29)6-8-20(31)25-4/h5,7,11,13,16-17,30H,6,8-10,12,14H2,1-4H3,(H,25,31)
InChIKeyRNILBTHSTZGZGY-UHFFFAOYSA-N
XLogP0.79
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
CID 170701570
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
CID 175486205
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate (CID 156711632) is tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate is CNC(=O)CCC(C=O)N1C(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)C(CO)C3)cc2C1=O.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?
The InChIKey is RNILBTHSTZGZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-24(2,3)35-23(34)27-10-9-26(12-17(27)14-30)15-5-7-18-19(11-15)22(33)28(21(18)32)16(13-29)6-8-20(31)25-4/h5,7,11,13,16-17,30H,6,8-10,12,14H2,1-4H3,(H,25,31).
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156711632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).