1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea

C27H31N5O4 — CID 167866783

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea
SMILESCN1C[C@@H](CNC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H31N5O4/c1-31-14-20(22(16-31)18-5-3-2-4-6-18)13-29-27(36)28-12-17-7-8-21-19(11-17)15-32(26(21)35)23-9-10-24(33)30-25(23)34/h2-8,11,20,22-23H,9-10,12-16H2,1H3,(H2,28,29,36)(H,30,33,34)/t20-,22+,23?/m1/s1
InChIKeyYYEPBIQZMDCFHH-PTCKQWLISA-N
MW489.58 g/mol
LogP1.59
Rot. Bonds6

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea (PubChem CID 167866783) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea
PubChem CID167866783
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea
SMILESCN1C[C@@H](CNC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H31N5O4/c1-31-14-20(22(16-31)18-5-3-2-4-6-18)13-29-27(36)28-12-17-7-8-21-19(11-17)15-32(26(21)35)23-9-10-24(33)30-25(23)34/h2-8,11,20,22-23H,9-10,12-16H2,1H3,(H2,28,29,36)(H,30,33,34)/t20-,22+,23?/m1/s1
InChIKeyYYEPBIQZMDCFHH-PTCKQWLISA-N
XLogP1.59
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-tert-butyl-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 44538828
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-phenylphenyl)prop-2-ynamide
CID 167288982
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]morpholine-4-carboxamide
CID 44538415
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
4-bromo-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-1-methylpyrrole-2-carboxamide
CID 168880077
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
trans-(1R,2R)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 171562289
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138694063
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]benzo[e][1]benzofuran-2-carboxamide
CID 168880101

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea (CID 167866783) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea is CN1C[C@@H](CNC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea?
The InChIKey is YYEPBIQZMDCFHH-PTCKQWLISA-N. The full InChI is InChI=1S/C27H31N5O4/c1-31-14-20(22(16-31)18-5-3-2-4-6-18)13-29-27(36)28-12-17-7-8-21-19(11-17)15-32(26(21)35)23-9-10-24(33)30-25(23)34/h2-8,11,20,22-23H,9-10,12-16H2,1H3,(H2,28,29,36)(H,30,33,34)/t20-,22+,23?/m1/s1.
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea has a molecular weight of 489.58 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 167866783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).