(2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione

C23H24N2O3 — CID 122177945

IUPAC(2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione
SMILESC[C@]12C[C@@]3(C(=O)NCC3c3ccccc3)C(=O)N1[C@H](CO)Cc1ccccc12
InChIInChI=1S/C23H24N2O3/c1-22-14-23(19(12-24-20(23)27)15-7-3-2-4-8-15)21(28)25(22)17(13-26)11-16-9-5-6-10-18(16)22/h2-10,17,19,26H,11-14H2,1H3,(H,24,27)/t17-,19?,22+,23+/m0/s1
InChIKeyYZMQBRLXGMQICR-JREXYYMMSA-N
MW376.46 g/mol
LogP1.95
Rot. Bonds2

About (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione

(2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione (PubChem CID 122177945) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione.

Molecular Properties

Compound Name(2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione
PubChem CID122177945
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione
SMILESC[C@]12C[C@@]3(C(=O)NCC3c3ccccc3)C(=O)N1[C@H](CO)Cc1ccccc12
InChIInChI=1S/C23H24N2O3/c1-22-14-23(19(12-24-20(23)27)15-7-3-2-4-8-15)21(28)25(22)17(13-26)11-16-9-5-6-10-18(16)22/h2-10,17,19,26H,11-14H2,1H3,(H,24,27)/t17-,19?,22+,23+/m0/s1
InChIKeyYZMQBRLXGMQICR-JREXYYMMSA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione?
The IUPAC name of (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione (CID 122177945) is (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione.
What is the SMILES notation for (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione?
The canonical SMILES for (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione is C[C@]12C[C@@]3(C(=O)NCC3c3ccccc3)C(=O)N1[C@H](CO)Cc1ccccc12.
What is the InChIKey of (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione?
The InChIKey is YZMQBRLXGMQICR-JREXYYMMSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-22-14-23(19(12-24-20(23)27)15-7-3-2-4-8-15)21(28)25(22)17(13-26)11-16-9-5-6-10-18(16)22/h2-10,17,19,26H,11-14H2,1H3,(H,24,27)/t17-,19?,22+,23+/m0/s1.
What are the key properties of (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione?
(2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione has a molecular weight of 376.46 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,10bR)-5-(hydroxymethyl)-10b-methyl-4'-phenylspiro[5,6-dihydro-1H-pyrrolo[2,1-a]isoquinoline-2,3'-pyrrolidine]-2',3-dione is sourced from PubChem (CID 122177945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).