3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C27H26N4O4 — CID 174196984

IUPAC3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6cccnc6c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H26N4O4/c32-25-8-7-24(26(33)29-25)31-15-19-13-20(5-6-22(19)27(31)34)35-21-9-11-30(16-21)14-17-3-4-18-2-1-10-28-23(18)12-17/h1-6,10,12-13,21,24H,7-9,11,14-16H2,(H,29,32,33)/t21-,24?/m0/s1
InChIKeyMWCCAWVAKWJOOU-XEGCMXMBSA-N
MW470.53 g/mol
LogP2.65
Rot. Bonds5

About 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174196984) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174196984
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6cccnc6c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H26N4O4/c32-25-8-7-24(26(33)29-25)31-15-19-13-20(5-6-22(19)27(31)34)35-21-9-11-30(16-21)14-17-3-4-18-2-1-10-28-23(18)12-17/h1-6,10,12-13,21,24H,7-9,11,14-16H2,(H,29,32,33)/t21-,24?/m0/s1
InChIKeyMWCCAWVAKWJOOU-XEGCMXMBSA-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'}

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Related Compounds

3-[6-[(3S)-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170940573
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-[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-[[2-(methylamino)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708071
(3S)-3-[6-[(3S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174197860
3-[6-[(3S)-1-[(2-cyclohexylquinolin-6-yl)methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174288854
3-[3-oxo-6-[1-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707831
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-[3-oxo-6-[(3S)-1-[[2-(2-oxopiperidin-1-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708173
(3S)-3-[6-[(3S)-1-[[2-(oxan-4-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708179
(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-[[2-(oxan-4-yl)quinazolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707886

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174196984) is 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6cccnc6c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MWCCAWVAKWJOOU-XEGCMXMBSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-25-8-7-24(26(33)29-25)31-15-19-13-20(5-6-22(19)27(31)34)35-21-9-11-30(16-21)14-17-3-4-18-2-1-10-28-23(18)12-17/h1-6,10,12-13,21,24H,7-9,11,14-16H2,(H,29,32,33)/t21-,24?/m0/s1.
What are the key properties of 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-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 3-[3-oxo-6-[(3S)-1-(quinolin-7-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174196984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).