(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione

C21H19NO4 — CID 11870161

IUPAC(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
SMILESCC[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]2C(=O)Oc3ccccc3[C@H]21
InChIInChI=1S/C21H19NO4/c1-3-14-17-15-6-4-5-7-16(15)26-21(25)18(17)20(24)22(19(14)23)13-10-8-12(2)9-11-13/h4-11,14,17-18H,3H2,1-2H3/t14-,17+,18-/m0/s1
InChIKeyGSAPSINRJIMTMI-QGTPRVQTSA-N
MW349.39 g/mol
LogP3.21
Rot. Bonds2

About (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione

(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione (PubChem CID 11870161) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione.

Molecular Properties

Compound Name(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
PubChem CID11870161
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
SMILESCC[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]2C(=O)Oc3ccccc3[C@H]21
InChIInChI=1S/C21H19NO4/c1-3-14-17-15-6-4-5-7-16(15)26-21(25)18(17)20(24)22(19(14)23)13-10-8-12(2)9-11-13/h4-11,14,17-18H,3H2,1-2H3/t14-,17+,18-/m0/s1
InChIKeyGSAPSINRJIMTMI-QGTPRVQTSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 11865340
9-bromo-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 4682103
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
9-bromo-1,1-dimethyl-3-(4-methylphenyl)-4a,10b-dihydrochromeno[3,4-c]pyridine-2,4,5-trione
CID 5002780
3-ethyl-4-(3-methyl-2-oxobutyl)-3,4-dihydrochromen-2-one
CID 15720806
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The IUPAC name of (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione (CID 11870161) is (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione.
What is the SMILES notation for (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The canonical SMILES for (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione is CC[C@@H]1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]2C(=O)Oc3ccccc3[C@H]21.
What is the InChIKey of (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
The InChIKey is GSAPSINRJIMTMI-QGTPRVQTSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-14-17-15-6-4-5-7-16(15)26-21(25)18(17)20(24)22(19(14)23)13-10-8-12(2)9-11-13/h4-11,14,17-18H,3H2,1-2H3/t14-,17+,18-/m0/s1.
What are the key properties of (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione?
(1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione has a molecular weight of 349.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10bS)-1-ethyl-3-(4-methylphenyl)-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione is sourced from PubChem (CID 11870161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).