(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H26N4O4 — CID 174197860

IUPAC(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6ccccc6cn5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H26N4O4/c32-25-8-7-24(26(33)29-25)31-14-19-12-21(5-6-23(19)27(31)34)35-22-9-10-30(16-22)15-20-11-17-3-1-2-4-18(17)13-28-20/h1-6,11-13,22,24H,7-10,14-16H2,(H,29,32,33)/t22-,24-/m0/s1
InChIKeyULPTVFKKKIPUCY-UPVQGACJSA-N
MW470.53 g/mol
LogP2.65
Rot. Bonds5

About (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174197860) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174197860
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6ccccc6cn5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H26N4O4/c32-25-8-7-24(26(33)29-25)31-14-19-12-21(5-6-23(19)27(31)34)35-22-9-10-30(16-22)15-20-11-17-3-1-2-4-18(17)13-28-20/h1-6,11-13,22,24H,7-10,14-16H2,(H,29,32,33)/t22-,24-/m0/s1
InChIKeyULPTVFKKKIPUCY-UPVQGACJSA-N
XLogP2.65
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione 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

3-[6-[(3S)-1-(2,6-naphthyridin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708255
3-[6-[(3S)-1-(1,6-naphthyridin-7-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174196717
3-[6-[(3S)-1-[[7-(2-methoxypropan-2-yl)isoquinolin-3-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708472
3-[3-oxo-6-[(3R)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708311
3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170940573
3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174196984
3-[6-[(3S)-1-[(8-methyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708354
3-[6-[(3S)-1-[(5-methylquinolin-3-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707849
(3R)-3-[6-[(3S)-1-[(2-morpholin-4-ylquinazolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707772
3-[6-[(3S)-1-[[3-[[4-(aminomethyl)phenyl]methoxy]phenyl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170940503
3-[6-[(3S)-1-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707886
3-[6-[1-[[2-(6-oxa-1-azaspiro[3.3]heptan-1-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174208582

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174197860) is (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(O[C@H]4CCN(Cc5cc6ccccc6cn5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ULPTVFKKKIPUCY-UPVQGACJSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-25-8-7-24(26(33)29-25)31-14-19-12-21(5-6-23(19)27(31)34)35-22-9-10-30(16-22)15-20-11-17-3-1-2-4-18(17)13-28-20/h1-6,11-13,22,24H,7-10,14-16H2,(H,29,32,33)/t22-,24-/m0/s1.
What are the key properties of (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 470.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174197860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).