(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone

C25H30BrNO2 — CID 12515663

IUPAC(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)C1(O)CCN(C(=O)C2c3ccccc3CCc3ccc(Br)cc32)CC1
InChIInChI=1S/C25H30BrNO2/c1-24(2,3)25(29)12-14-27(15-13-25)23(28)22-20-7-5-4-6-17(20)8-9-18-10-11-19(26)16-21(18)22/h4-7,10-11,16,22,29H,8-9,12-15H2,1-3H3
InChIKeyGAYOCVNGZNLYHH-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.08
Rot. Bonds1

About (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone

(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone (PubChem CID 12515663) has the molecular formula C25H30BrNO2 and a molecular weight of 456.42 g/mol. Its IUPAC name is (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone
PubChem CID12515663
Molecular FormulaC25H30BrNO2
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone
SMILESCC(C)(C)C1(O)CCN(C(=O)C2c3ccccc3CCc3ccc(Br)cc32)CC1
InChIInChI=1S/C25H30BrNO2/c1-24(2,3)25(29)12-14-27(15-13-25)23(28)22-20-7-5-4-6-17(20)8-9-18-10-11-19(26)16-21(18)22/h4-7,10-11,16,22,29H,8-9,12-15H2,1-3H3
InChIKeyGAYOCVNGZNLYHH-UHFFFAOYSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone (CID 12515663) is (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone is CC(C)(C)C1(O)CCN(C(=O)C2c3ccccc3CCc3ccc(Br)cc32)CC1.
What is the InChIKey of (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone?
The InChIKey is GAYOCVNGZNLYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO2/c1-24(2,3)25(29)12-14-27(15-13-25)23(28)22-20-7-5-4-6-17(20)8-9-18-10-11-19(26)16-21(18)22/h4-7,10-11,16,22,29H,8-9,12-15H2,1-3H3.
What are the key properties of (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone?
(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone has a molecular weight of 456.42 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 12515663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).