(4-hydroxy-1-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

C24H33NO2 — CID 58497643

IUPAC(4-hydroxy-1-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
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C12CCC(O)(CC1)CC2
InChIInChI=1S/C24H33NO2/c1-21(2)19-16-17-6-4-5-7-18(17)22(21,3)14-15-25(19)20(26)23-8-11-24(27,12-9-23)13-10-23/h4-7,19,27H,8-16H2,1-3H3/t19-,22+,23?,24?/m1/s1
InChIKeyXADYITLBCVNJHE-VXPHMXNRSA-N
MW367.53 g/mol
LogP4.21
Rot. Bonds1

About (4-hydroxy-1-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

(4-hydroxy-1-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 (PubChem CID 58497643) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (4-hydroxy-1-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.

Molecular Properties

Compound Name(4-hydroxy-1-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
PubChem CID58497643
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(4-hydroxy-1-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
SMILESCC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C12CCC(O)(CC1)CC2
InChIInChI=1S/C24H33NO2/c1-21(2)19-16-17-6-4-5-7-18(17)22(21,3)14-15-25(19)20(26)23-8-11-24(27,12-9-23)13-10-23/h4-7,19,27H,8-16H2,1-3H3/t19-,22+,23?,24?/m1/s1
InChIKeyXADYITLBCVNJHE-VXPHMXNRSA-N
XLogP4.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-hydroxy-1-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 with MolForge

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Related Compounds

(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
(4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497650
(4-methoxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497652
[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497684
[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497840
[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 66985167
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
N,N-dimethyl-4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxamide
CID 70666321
2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666322
[4-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666332
(5-hydroxy-2-adamantyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666334
2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone
CID 90249826

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1-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?
The IUPAC name of (4-hydroxy-1-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 58497643) is (4-hydroxy-1-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.
What is the SMILES notation for (4-hydroxy-1-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?
The canonical SMILES for (4-hydroxy-1-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 is CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)C12CCC(O)(CC1)CC2.
What is the InChIKey of (4-hydroxy-1-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?
The InChIKey is XADYITLBCVNJHE-VXPHMXNRSA-N. The full InChI is InChI=1S/C24H33NO2/c1-21(2)19-16-17-6-4-5-7-18(17)22(21,3)14-15-25(19)20(26)23-8-11-24(27,12-9-23)13-10-23/h4-7,19,27H,8-16H2,1-3H3/t19-,22+,23?,24?/m1/s1.
What are the key properties of (4-hydroxy-1-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?
(4-hydroxy-1-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 has a molecular weight of 367.53 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1-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 is sourced from PubChem (CID 58497643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).