4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one

C22H20N2O4 — CID 72900205

IUPAC4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1c[nH]c(=O)c2ccccc12)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C22H20N2O4/c25-12-22-11-24(10-18(22)16-7-3-4-8-19(16)28-13-22)21(27)17-9-23-20(26)15-6-2-1-5-14(15)17/h1-9,18,25H,10-13H2,(H,23,26)/t18-,22-/m1/s1
InChIKeyGWWMMRFHNMUPPZ-XMSQKQJNSA-N
MW376.41 g/mol
LogP2.14
Rot. Bonds2

About 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one

4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one (PubChem CID 72900205) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
PubChem CID72900205
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1c[nH]c(=O)c2ccccc12)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C22H20N2O4/c25-12-22-11-24(10-18(22)16-7-3-4-8-19(16)28-13-22)21(27)17-9-23-20(26)15-6-2-1-5-14(15)17/h1-9,18,25H,10-13H2,(H,23,26)/t18-,22-/m1/s1
InChIKeyGWWMMRFHNMUPPZ-XMSQKQJNSA-N
XLogP2.14
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-1-[[(2R)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861641
[(1R)-2-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861771
[(1R)-2-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861730
[(3aS*,9bS*)-2-(5-fluoro-2-methylbenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72870753
[(3aS*,9bS*)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72887891
(3aS,9bS)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 164641613
(3aR)-2-(5-fluoro-2-methylbenzoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 168452697
N-[2-[(3aR,9bS)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]-4-fluorobenzamide
CID 15391236
[(3aR,4R,9aS)-4-hydroxy-3,3a,4,9a-tetrahydro-2H-chromeno[2,3-b]pyrrol-1-yl]-phenylmethanone
CID 101880825
[(3aS*,9bS*)-2-[2-(trifluoromethyl)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72854354
[(3aS*,9bS*)-2-(2-fluoro-4-methylbenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72862289
[(3aS*,9bS*)-2-(2,3-difluoro-6-methoxybenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 72864656

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one (CID 72900205) is 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one is O=C(c1c[nH]c(=O)c2ccccc12)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1.
What is the InChIKey of 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is GWWMMRFHNMUPPZ-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-12-22-11-24(10-18(22)16-7-3-4-8-19(16)28-13-22)21(27)17-9-23-20(26)15-6-2-1-5-14(15)17/h1-9,18,25H,10-13H2,(H,23,26)/t18-,22-/m1/s1.
What are the key properties of 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one?
4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 376.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 72900205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).