(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one

C20H28N2O2 — CID 177482511

IUPAC(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one
SMILESCC[C@H]1CN(C)CCc2c([nH]c3ccccc23)C(=O)CC1CCO
InChIInChI=1S/C20H28N2O2/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19(24)12-15(14)9-11-23/h4-7,14-15,21,23H,3,8-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyFYQJSGGSVSAVLW-MLCCFXAWSA-N
MW328.46 g/mol
LogP3.25
Rot. Bonds3

About (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one

(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one (PubChem CID 177482511) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one.

Molecular Properties

Compound Name(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one
PubChem CID177482511
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one
SMILESCC[C@H]1CN(C)CCc2c([nH]c3ccccc23)C(=O)CC1CCO
InChIInChI=1S/C20H28N2O2/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19(24)12-15(14)9-11-23/h4-7,14-15,21,23H,3,8-13H2,1-2H3/t14-,15?/m0/s1
InChIKeyFYQJSGGSVSAVLW-MLCCFXAWSA-N
XLogP3.25
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,15R,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 3054498
methyl (1S,14S,15S,18R)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 45268651
methyl (1S,14S,15S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;hydrochloride
CID 21153058
14-(2-hydroxyethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-one
CID 155524071
3-ethyl-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
CID 13278040
tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 100937961
(4R)-4-ethyl-1-methyl-3,3a,4,5,10,10b-hexahydropyrrolo[2,3-a]carbazol-2-one
CID 134846042
methyl (2R,15S,16S,18R)-16-ethyl-2-methoxy-13-oxo-1,11-diazatetracyclo[13.2.1.04,12.05,10]octadeca-4(12),5,7,9-tetraene-18-carboxylate
CID 56950085
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
2-[(15R)-1-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol
CID 156569422

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one?
The IUPAC name of (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one (CID 177482511) is (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one.
What is the SMILES notation for (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one?
The canonical SMILES for (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one is CC[C@H]1CN(C)CCc2c([nH]c3ccccc23)C(=O)CC1CCO.
What is the InChIKey of (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one?
The InChIKey is FYQJSGGSVSAVLW-MLCCFXAWSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19(24)12-15(14)9-11-23/h4-7,14-15,21,23H,3,8-13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one?
(5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one has a molecular weight of 328.46 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-4-(2-hydroxyethyl)-7-methyl-7,17-diazatricyclo[8.7.0.011,16]heptadeca-1(10),11,13,15-tetraen-2-one is sourced from PubChem (CID 177482511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).