1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone

C20H21NO2 — CID 153287551

IUPAC1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone
SMILESCC(=O)N1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIInChI=1S/C20H21NO2/c1-14(22)21-12-11-18-17-10-6-9-16(15-7-4-3-5-8-15)19(17)23-13-20(18,21)2/h3-10,18H,11-13H2,1-2H3/t18-,20+/m0/s1
InChIKeyOGIWVQQXVGAOAK-AZUAARDMSA-N
MW307.39 g/mol
LogP3.84
Rot. Bonds1

About 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone

1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone (PubChem CID 153287551) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone
PubChem CID153287551
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone
SMILESCC(=O)N1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C
InChIInChI=1S/C20H21NO2/c1-14(22)21-12-11-18-17-10-6-9-16(15-7-4-3-5-8-15)19(17)23-13-20(18,21)2/h3-10,18H,11-13H2,1-2H3/t18-,20+/m0/s1
InChIKeyOGIWVQQXVGAOAK-AZUAARDMSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone (CID 153287551) is 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone is CC(=O)N1CC[C@H]2c3cccc(-c4ccccc4)c3OC[C@]21C.
What is the InChIKey of 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone?
The InChIKey is OGIWVQQXVGAOAK-AZUAARDMSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(22)21-12-11-18-17-10-6-9-16(15-7-4-3-5-8-15)19(17)23-13-20(18,21)2/h3-10,18H,11-13H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone?
1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone has a molecular weight of 307.39 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9bS)-3a-methyl-6-phenyl-1,2,4,9b-tetrahydrochromeno[3,4-b]pyrrol-3-yl]ethanone is sourced from PubChem (CID 153287551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).