2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one

C24H24N2O3 — CID 137336697

IUPAC2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CC2CNCC2(CCc2ccccc2)C1
InChIInChI=1S/C24H24N2O3/c27-20-12-22(29-21-9-5-4-8-19(20)21)23(28)26-14-18-13-25-15-24(18,16-26)11-10-17-6-2-1-3-7-17/h1-9,12,18,25H,10-11,13-16H2
InChIKeyMXDPRTMYLKBZKG-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.09
Rot. Bonds4

About 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one

2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one (PubChem CID 137336697) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one
PubChem CID137336697
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one
SMILESO=C(c1cc(=O)c2ccccc2o1)N1CC2CNCC2(CCc2ccccc2)C1
InChIInChI=1S/C24H24N2O3/c27-20-12-22(29-21-9-5-4-8-19(20)21)23(28)26-14-18-13-25-15-24(18,16-26)11-10-17-6-2-1-3-7-17/h1-9,12,18,25H,10-11,13-16H2
InChIKeyMXDPRTMYLKBZKG-UHFFFAOYSA-N
XLogP3.09
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one with MolForge

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Related Compounds

2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 137345651
2-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
CID 97122988
5-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyran-2-one
CID 165428270
2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one
CID 166283648
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 124949038
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
CID 133131947
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
3-(4-oxochromene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43095251
2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one
CID 162636179
2-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 166615463

Frequently Asked Questions

What is the IUPAC name of 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one?
The IUPAC name of 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one (CID 137336697) is 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one?
The canonical SMILES for 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one is O=C(c1cc(=O)c2ccccc2o1)N1CC2CNCC2(CCc2ccccc2)C1.
What is the InChIKey of 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one?
The InChIKey is MXDPRTMYLKBZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-20-12-22(29-21-9-5-4-8-19(20)21)23(28)26-14-18-13-25-15-24(18,16-26)11-10-17-6-2-1-3-7-17/h1-9,12,18,25H,10-11,13-16H2.
What are the key properties of 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one?
2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one has a molecular weight of 388.47 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one is sourced from PubChem (CID 137336697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).