4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C22H37NO — CID 91370391

IUPAC4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCNC(C)C1CCCC1(C)CCC1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C22H37NO/c1-16(23-4)20-9-6-12-21(20,2)13-10-17-7-5-8-18-15-19(24)11-14-22(17,18)3/h15-17,20,23H,5-14H2,1-4H3
InChIKeyQHISPPAMLVZJOG-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.28
Rot. Bonds5

About 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 91370391) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID91370391
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCNC(C)C1CCCC1(C)CCC1CCCC2=CC(=O)CCC21C
InChIInChI=1S/C22H37NO/c1-16(23-4)20-9-6-12-21(20,2)13-10-17-7-5-8-18-15-19(24)11-14-22(17,18)3/h15-17,20,23H,5-14H2,1-4H3
InChIKeyQHISPPAMLVZJOG-UHFFFAOYSA-N
XLogP5.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8S,9S,10R,13S,14S,17S)-17-[(2S)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71461598
1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166629838
17-Aziridin-2-ylmethyl-10,13-dimethyl-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
CID 44358932
(3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134147575
(3R,8R,9S,10S,13S,14S,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134153181
(3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134153816
(1S,3E,4R)-1,7,7-trimethyl-3-(piperidin-2-ylmethylidene)bicyclo[2.2.1]heptan-2-one
CID 44350065
(8S,9S,10R,13S,14S,17S)-17-[(2R)-aziridin-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71454483
(3S,8R,9S,10S,13S,14S,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134140081
1-[(6S,8R,11R,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
CID 10523016
(4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 56834631
1-[7,7,12,16-Tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
CID 85170697

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 91370391) is 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CNC(C)C1CCCC1(C)CCC1CCCC2=CC(=O)CCC21C.
What is the InChIKey of 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is QHISPPAMLVZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-16(23-4)20-9-6-12-21(20,2)13-10-17-7-5-8-18-15-19(24)11-14-22(17,18)3/h15-17,20,23H,5-14H2,1-4H3.
What are the key properties of 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 331.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 91370391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).