(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

C22H33N3O2 — CID 70787025

IUPAC(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN1CC23CN(C)CC2(C1)CN(C(=O)c1ccc(CCC(C)(C)O)cc1)C3
InChIInChI=1S/C22H33N3O2/c1-20(2,27)10-9-17-5-7-18(8-6-17)19(26)25-15-21-11-23(3)12-22(21,16-25)14-24(4)13-21/h5-8,27H,9-16H2,1-4H3
InChIKeyXCPDCOMGALPYLA-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.71
Rot. Bonds4

About (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone

(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (PubChem CID 70787025) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.

Molecular Properties

Compound Name(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
PubChem CID70787025
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
SMILESCN1CC23CN(C)CC2(C1)CN(C(=O)c1ccc(CCC(C)(C)O)cc1)C3
InChIInChI=1S/C22H33N3O2/c1-20(2,27)10-9-17-5-7-18(8-6-17)19(26)25-15-21-11-23(3)12-22(21,16-25)14-24(4)13-21/h5-8,27H,9-16H2,1-4H3
InChIKeyXCPDCOMGALPYLA-UHFFFAOYSA-N
XLogP1.71
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(5R)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 95880829
[4-(3-hydroxy-3-methylbutyl)phenyl]-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70729164
[4-(3-hydroxy-3-methylbutyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 70781727
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 56908896
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 70752813
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 56910698
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 56909674
[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95863375
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025
[(2R)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95872305
1-[2-(4-ethylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 144801834

Frequently Asked Questions

What is the IUPAC name of (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The IUPAC name of (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone (CID 70787025) is (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone.
What is the SMILES notation for (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The canonical SMILES for (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is CN1CC23CN(C)CC2(C1)CN(C(=O)c1ccc(CCC(C)(C)O)cc1)C3.
What is the InChIKey of (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
The InChIKey is XCPDCOMGALPYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-20(2,27)10-9-17-5-7-18(8-6-17)19(26)25-15-21-11-23(3)12-22(21,16-25)14-24(4)13-21/h5-8,27H,9-16H2,1-4H3.
What are the key properties of (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone?
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone has a molecular weight of 371.53 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[4-(3-hydroxy-3-methylbutyl)phenyl]methanone is sourced from PubChem (CID 70787025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).