4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one

C31H48N2O2 — CID 143196239

IUPAC4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
SMILESCC1CC2OC3(CCC4C5CCC6=CC(=O)CCC6(C)C5CC45CC35C)CC2N(CCN(C)C)C1
InChIInChI=1S/C31H48N2O2/c1-20-14-27-26(33(18-20)13-12-32(4)5)17-31(35-27)11-9-24-23-7-6-21-15-22(34)8-10-28(21,2)25(23)16-30(24)19-29(30,31)3/h15,20,23-27H,6-14,16-19H2,1-5H3
InChIKeyJGBYQPPICZYYPY-UHFFFAOYSA-N
MW480.74 g/mol
LogP5.32
Rot. Bonds3

About 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one

4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one (PubChem CID 143196239) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
PubChem CID143196239
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
SMILESCC1CC2OC3(CCC4C5CCC6=CC(=O)CCC6(C)C5CC45CC35C)CC2N(CCN(C)C)C1
InChIInChI=1S/C31H48N2O2/c1-20-14-27-26(33(18-20)13-12-32(4)5)17-31(35-27)11-9-24-23-7-6-21-15-22(34)8-10-28(21,2)25(23)16-30(24)19-29(30,31)3/h15,20,23-27H,6-14,16-19H2,1-5H3
InChIKeyJGBYQPPICZYYPY-UHFFFAOYSA-N
XLogP5.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one with MolForge

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Related Compounds

(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-(dimethylamino)ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 58885130
(1'R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 11555988
(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R)-4-benzyl-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 58885165
(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 58885118
(3'R)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one;ethane
CID 143831368
(5R,6S,9S,11R,13R,16S,17R,26S)-9,25-dimethyl-7-[(4-phenoxyphenyl)methyl]-12-oxa-7-azaoctacyclo[14.11.0.01,3.03,13.05,13.06,11.017,26.020,25]heptacos-20-en-22-one
CID 118983940
(1'R,2R,3R,5R,10'S,11'R)-3,6',11'-trimethyl-5-[(2S)-2-methyl-3-[methyl-[(4-phenoxyphenyl)methyl]amino]propyl]spiro[oxolane-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one
CID 126660149
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,9S,10R,13S,14S,17S)-17-(hydroxymethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14377617
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
CID 14185656
(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one (CID 143196239) is 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one is CC1CC2OC3(CCC4C5CCC6=CC(=O)CCC6(C)C5CC45CC35C)CC2N(CCN(C)C)C1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
The InChIKey is JGBYQPPICZYYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O2/c1-20-14-27-26(33(18-20)13-12-32(4)5)17-31(35-27)11-9-24-23-7-6-21-15-22(34)8-10-28(21,2)25(23)16-30(24)19-29(30,31)3/h15,20,23-27H,6-14,16-19H2,1-5H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one?
4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one has a molecular weight of 480.74 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-6,6',11'-trimethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-one is sourced from PubChem (CID 143196239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).