[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone

C23H26N2O4 — CID 72857541

IUPAC[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C23H26N2O4/c26-15-23-14-25(13-20(23)19-3-1-2-4-21(19)29-16-23)22(27)17-5-7-18(8-6-17)24-9-11-28-12-10-24/h1-8,20,26H,9-16H2/t20-,23-/m1/s1
InChIKeyYUDSNOPCHDKPSJ-NFBKMPQASA-N
MW394.47 g/mol
LogP2.13
Rot. Bonds3

About [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone

[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone (PubChem CID 72857541) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone
PubChem CID72857541
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCOCC2)cc1)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1
InChIInChI=1S/C23H26N2O4/c26-15-23-14-25(13-20(23)19-3-1-2-4-21(19)29-16-23)22(27)17-5-7-18(8-6-17)24-9-11-28-12-10-24/h1-8,20,26H,9-16H2/t20-,23-/m1/s1
InChIKeyYUDSNOPCHDKPSJ-NFBKMPQASA-N
XLogP2.13
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
4-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
CID 72900205
[4-[1-(4-morpholin-4-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840390
[3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(5-fluoro-1,3-dimethylindol-2-yl)methanone
CID 156606632
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 72873934
1-[(3aR,9bR)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one
CID 133135491
[(3aS,9bS)-2-cyclohexyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72936985
(4-morpholin-4-ylphenyl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 129355029
[6-(4-morpholin-4-ylbenzoyl)-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 45173328
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
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
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458

Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone?
The IUPAC name of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone (CID 72857541) is [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone?
The canonical SMILES for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone is O=C(c1ccc(N2CCOCC2)cc1)N1C[C@@H]2c3ccccc3OC[C@]2(CO)C1.
What is the InChIKey of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone?
The InChIKey is YUDSNOPCHDKPSJ-NFBKMPQASA-N. The full InChI is InChI=1S/C23H26N2O4/c26-15-23-14-25(13-20(23)19-3-1-2-4-21(19)29-16-23)22(27)17-5-7-18(8-6-17)24-9-11-28-12-10-24/h1-8,20,26H,9-16H2/t20-,23-/m1/s1.
What are the key properties of [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone?
[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 394.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 72857541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).