(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C29H33N3O4 — CID 169030297

IUPAC(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CCC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H33N3O4/c33-27-13-12-25(28(34)30-27)32-18-21-16-22(10-11-23(21)29(32)35)36-26-9-5-4-8-24(26)31-15-14-20(17-31)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,24-26H,4-5,8-9,12-15,17-18H2,(H,30,33,34)/t20?,24-,25-,26-/m0/s1
InChIKeyUANVSBNJFWFFLB-HSXNGZNRSA-N
MW487.60 g/mol
LogP3.63
Rot. Bonds5

About (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169030297) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169030297
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CCC(c5ccccc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C29H33N3O4/c33-27-13-12-25(28(34)30-27)32-18-21-16-22(10-11-23(21)29(32)35)36-26-9-5-4-8-24(26)31-15-14-20(17-31)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,24-26H,4-5,8-9,12-15,17-18H2,(H,30,33,34)/t20?,24-,25-,26-/m0/s1
InChIKeyUANVSBNJFWFFLB-HSXNGZNRSA-N
XLogP3.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-6-[(1S,2R)-2-(3-phenylpyrrolidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469050
3-[3-oxo-6-[(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167306989
3-[3-oxo-6-[(1S,2R)-2-(3-phenylazetidin-1-yl)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307189
(3R)-3-[6-[(1S,2R)-2-[3-(4-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307192
3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169030293
3-[3-oxo-6-[(1R,2S)-2-(3-pyridin-4-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469678
3-[6-[(1R,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175619792
3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468915
1-cyclopentyl-3-phenylpyrrolidine;[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite
CID 166469192
3-[6-[(1S)-2-(3-hydroxypyrrolidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163662946
3-[6-[(1S,2S)-2-[3-[4-(difluoromethoxy)phenyl]azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468838
3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469709

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169030297) is (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CCC(c5ccccc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UANVSBNJFWFFLB-HSXNGZNRSA-N. The full InChI is InChI=1S/C29H33N3O4/c33-27-13-12-25(28(34)30-27)32-18-21-16-22(10-11-23(21)29(32)35)36-26-9-5-4-8-24(26)31-15-14-20(17-31)19-6-2-1-3-7-19/h1-3,6-7,10-11,16,20,24-26H,4-5,8-9,12-15,17-18H2,(H,30,33,34)/t20?,24-,25-,26-/m0/s1.
What are the key properties of (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 487.60 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-oxo-6-[(1S,2S)-2-(3-phenylpyrrolidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169030297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).