[4-(1-adamantyl)quinolin-2-yl]-phenylmethanol

C26H27NO — CID 118731604

IUPAC[4-(1-adamantyl)quinolin-2-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C26H27NO/c28-25(20-6-2-1-3-7-20)24-13-22(21-8-4-5-9-23(21)27-24)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19,25,28H,10-12,14-16H2
InChIKeyKXUHEQWGJVXJTG-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.78
Rot. Bonds3

About [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol

[4-(1-adamantyl)quinolin-2-yl]-phenylmethanol (PubChem CID 118731604) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[4-(1-adamantyl)quinolin-2-yl]-phenylmethanol
PubChem CID118731604
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name[4-(1-adamantyl)quinolin-2-yl]-phenylmethanol
SMILESOC(c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1
InChIInChI=1S/C26H27NO/c28-25(20-6-2-1-3-7-20)24-13-22(21-8-4-5-9-23(21)27-24)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19,25,28H,10-12,14-16H2
InChIKeyKXUHEQWGJVXJTG-UHFFFAOYSA-N
XLogP5.78
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol?
The IUPAC name of [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol (CID 118731604) is [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol.
What is the SMILES notation for [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol?
The canonical SMILES for [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol is OC(c1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1.
What is the InChIKey of [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol?
The InChIKey is KXUHEQWGJVXJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO/c28-25(20-6-2-1-3-7-20)24-13-22(21-8-4-5-9-23(21)27-24)26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19,25,28H,10-12,14-16H2.
What are the key properties of [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol?
[4-(1-adamantyl)quinolin-2-yl]-phenylmethanol has a molecular weight of 369.51 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)quinolin-2-yl]-phenylmethanol is sourced from PubChem (CID 118731604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).