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

C28H29N5O3 — CID 170708101

IUPAC3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)[C@H]1CCN(Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C28H29N5O3/c1-31(22-10-11-32(17-22)15-18-12-19-4-2-3-5-24(19)29-14-18)21-6-7-23-20(13-21)16-33(28(23)36)25-8-9-26(34)30-27(25)35/h2-7,12-14,22,25H,8-11,15-17H2,1H3,(H,30,34,35)/t22-,25?/m0/s1
InChIKeySKGWXJINRXXWQJ-XADRRFQNSA-N
MW483.57 g/mol
LogP2.71
Rot. Bonds5

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

3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170708101) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170708101
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)[C@H]1CCN(Cc2cnc3ccccc3c2)C1
InChIInChI=1S/C28H29N5O3/c1-31(22-10-11-32(17-22)15-18-12-19-4-2-3-5-24(19)29-14-18)21-6-7-23-20(13-21)16-33(28(23)36)25-8-9-26(34)30-27(25)35/h2-7,12-14,22,25H,8-11,15-17H2,1H3,(H,30,34,35)/t22-,25?/m0/s1
InChIKeySKGWXJINRXXWQJ-XADRRFQNSA-N
XLogP2.71
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.71
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-[3-oxo-6-[(3R)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170708311
3-[2-[4-hydroxy-1-(quinolin-3-ylmethyl)piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175077
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
3-[6-[methyl(pyrrolidin-3-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174206747
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-[(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-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
(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-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
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-[(4-amino-3-ethylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721276
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657

Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170708101) is 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)[C@H]1CCN(Cc2cnc3ccccc3c2)C1.
What is the InChIKey of 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SKGWXJINRXXWQJ-XADRRFQNSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-31(22-10-11-32(17-22)15-18-12-19-4-2-3-5-24(19)29-14-18)21-6-7-23-20(13-21)16-33(28(23)36)25-8-9-26(34)30-27(25)35/h2-7,12-14,22,25H,8-11,15-17H2,1H3,(H,30,34,35)/t22-,25?/m0/s1.
What are the key properties of 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 483.57 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170708101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).