2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

C24H33NO — CID 58497877

IUPAC2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CC2CCC1CC2
InChIInChI=1S/C24H33NO/c1-23(2)21-15-18-6-4-5-7-20(18)24(23,3)12-13-25(21)22(26)19-14-16-8-10-17(19)11-9-16/h4-7,16-17,19,21H,8-15H2,1-3H3/t16?,17?,19?,21-,24-/m0/s1
InChIKeyXIFZAVDDPZDOGY-RPYNCZJDSA-N
MW351.53 g/mol
LogP4.95
Rot. Bonds1

About 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone

2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (PubChem CID 58497877) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
PubChem CID58497877
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
SMILESCC1(C)[C@@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CC2CCC1CC2
InChIInChI=1S/C24H33NO/c1-23(2)21-15-18-6-4-5-7-20(18)24(23,3)12-13-25(21)22(26)19-14-16-8-10-17(19)11-9-16/h4-7,16-17,19,21H,8-15H2,1-3H3/t16?,17?,19?,21-,24-/m0/s1
InChIKeyXIFZAVDDPZDOGY-RPYNCZJDSA-N
XLogP4.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone with MolForge

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Related Compounds

2-bicyclo[2.2.2]octanyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666319
(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
[(3R)-3-(phenylsulfanylamino)cyclopentyl]-[(1S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 143893005
(4-amino-3-fluorophenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375239
(3,5-difluoro-4-methoxyphenyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58375097
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
CID 58123916
(4-methoxycyclohexyl)-[(1S,9S)-1,13,13-trimethyl-4-methylsulfonyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497727
(3-hydroxy-1-adamantyl)-[(1S,9S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58497751
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
(1S,9S)-10-(4-methoxycyclohexanecarbonyl)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-sulfonamide
CID 58497726
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone (CID 58497877) is 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is CC1(C)[C@@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C1CC2CCC1CC2.
What is the InChIKey of 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
The InChIKey is XIFZAVDDPZDOGY-RPYNCZJDSA-N. The full InChI is InChI=1S/C24H33NO/c1-23(2)21-15-18-6-4-5-7-20(18)24(23,3)12-13-25(21)22(26)19-14-16-8-10-17(19)11-9-16/h4-7,16-17,19,21H,8-15H2,1-3H3/t16?,17?,19?,21-,24-/m0/s1.
What are the key properties of 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone?
2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone has a molecular weight of 351.53 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.2]octanyl-[(1S,9S)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone is sourced from PubChem (CID 58497877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).