(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol

C27H29NO — CID 50940588

IUPAC(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@@]1(O)c1ccccc1-c1cccc(-c2ccccc2)n1
InChIInChI=1S/C27H29NO/c1-25(2)20-16-17-26(3,18-20)27(25,29)22-13-8-7-12-21(22)24-15-9-14-23(28-24)19-10-5-4-6-11-19/h4-15,20,29H,16-18H2,1-3H3/t20-,26+,27-/m1/s1
InChIKeyPQKDGUCOJGQJMJ-JAMKYWPSSA-N
MW383.54 g/mol
LogP6.45
Rot. Bonds3

About (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol

(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 50940588) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID50940588
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@@]1(O)c1ccccc1-c1cccc(-c2ccccc2)n1
InChIInChI=1S/C27H29NO/c1-25(2)20-16-17-26(3,18-20)27(25,29)22-13-8-7-12-21(22)24-15-9-14-23(28-24)19-10-5-4-6-11-19/h4-15,20,29H,16-18H2,1-3H3/t20-,26+,27-/m1/s1
InChIKeyPQKDGUCOJGQJMJ-JAMKYWPSSA-N
XLogP6.45
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,7,7-Trimethyl-2-(2-pyridyl)bicyclo(2.2.1)heptan-2-ol
CID 15553738
1,3,3-Trimethyl-2-(6-phenyl-2-pyridinyl)bicyclo[2.2.1]heptan-2-ol
CID 135009825
(1R,2R,4S)-1,3,3-Trimethyl-2-(2-pyridyl)bicyclo[2.2.1]heptane-2-ol
CID 11734622
(1R,2R,4R)-2-[6-[6-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-pyridinyl]-2-pyridinyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10983406
2-(6-Methyl-2-pyridinyl)-1,1-diphenylethanol
CID 11471797
(1R,2R,4S)-2-(6-bromo-2-pyridinyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 23659151
1,3,3-Trimethyl-2-pyridin-2-ylbicyclo[2.2.1]heptan-2-ol
CID 73079214
2-(6-Bromo-2-pyridinyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 74081959
(1R,2R,4R)-2-(6-bromo-2-pyridinyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 100993913
(1R,2S,4R)-2-[[6-[[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-pyridinyl]methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101048174
(2S)-4,6,6-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[3.1.1]hept-3-en-2-ol
CID 102265017
7,7-Dimethyl-2-[(6-methyl-2-pyridinyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 134890149

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol (CID 50940588) is (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@]1(O)c1ccccc1-c1cccc(-c2ccccc2)n1.
What is the InChIKey of (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is PQKDGUCOJGQJMJ-JAMKYWPSSA-N. The full InChI is InChI=1S/C27H29NO/c1-25(2)20-16-17-26(3,18-20)27(25,29)22-13-8-7-12-21(22)24-15-9-14-23(28-24)19-10-5-4-6-11-19/h4-15,20,29H,16-18H2,1-3H3/t20-,26+,27-/m1/s1.
What are the key properties of (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol?
(1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 383.54 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1,3,3-trimethyl-2-[2-(6-phenyl-2-pyridinyl)phenyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 50940588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).