1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one

C20H22N2O3 — CID 133135491

IUPAC1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@H]2c3ccccc3OC[C@@]2(CO)C1
InChIInChI=1S/C20H22N2O3/c23-13-20-12-22(19(24)8-7-15-4-3-9-21-10-15)11-17(20)16-5-1-2-6-18(16)25-14-20/h1-6,9-10,17,23H,7-8,11-14H2/t17-,20-/m0/s1
InChIKeyFVVQVERFFVXLFZ-PXNSSMCTSA-N
MW338.41 g/mol
LogP2.01
Rot. Bonds4

About 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one

1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 133135491) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID133135491
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)N1C[C@H]2c3ccccc3OC[C@@]2(CO)C1
InChIInChI=1S/C20H22N2O3/c23-13-20-12-22(19(24)8-7-15-4-3-9-21-10-15)11-17(20)16-5-1-2-6-18(16)25-14-20/h1-6,9-10,17,23H,7-8,11-14H2/t17-,20-/m0/s1
InChIKeyFVVQVERFFVXLFZ-PXNSSMCTSA-N
XLogP2.01
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-4-thiophen-2-ylbutan-1-one
CID 72849704
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 72912517
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 72873934
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 72910691
1-[(3aS,6aS)-2-(1H-benzimidazol-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridin-3-ylpropan-1-one
CID 170502505
[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 133124753
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
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1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
1-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-3-pyridin-3-ylpropan-1-one
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[(3aS,9bS)-2-[(3,5-dichloro-4-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
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CID 155917579

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one (CID 133135491) is 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)N1C[C@H]2c3ccccc3OC[C@@]2(CO)C1.
What is the InChIKey of 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is FVVQVERFFVXLFZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-13-20-12-22(19(24)8-7-15-4-3-9-21-10-15)11-17(20)16-5-1-2-6-18(16)25-14-20/h1-6,9-10,17,23H,7-8,11-14H2/t17-,20-/m0/s1.
What are the key properties of 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 133135491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).