[4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol

C27H29NO — CID 118731607

IUPAC[4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1
InChIInChI=1S/C27H29NO/c1-17-6-8-21(9-7-17)26(29)25-13-23(22-4-2-3-5-24(22)28-25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-9,13,18-20,26,29H,10-12,14-16H2,1H3
InChIKeyBUYQNRSQAXDYAK-UHFFFAOYSA-N
MW383.54 g/mol
LogP6.09
Rot. Bonds3

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

[4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol (PubChem CID 118731607) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol.

Molecular Properties

Compound Name[4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol
PubChem CID118731607
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name[4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol
SMILESCc1ccc(C(O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1
InChIInChI=1S/C27H29NO/c1-17-6-8-21(9-7-17)26(29)25-13-23(22-4-2-3-5-24(22)28-25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-9,13,18-20,26,29H,10-12,14-16H2,1H3
InChIKeyBUYQNRSQAXDYAK-UHFFFAOYSA-N
XLogP6.09
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 ≤ 56.09
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]-(4-methylphenyl)methanol?
The IUPAC name of [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol (CID 118731607) is [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol.
What is the SMILES notation for [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol?
The canonical SMILES for [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol is Cc1ccc(C(O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1.
What is the InChIKey of [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol?
The InChIKey is BUYQNRSQAXDYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO/c1-17-6-8-21(9-7-17)26(29)25-13-23(22-4-2-3-5-24(22)28-25)27-14-18-10-19(15-27)12-20(11-18)16-27/h2-9,13,18-20,26,29H,10-12,14-16H2,1H3.
What are the key properties of [4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol?
[4-(1-adamantyl)quinolin-2-yl]-(4-methylphenyl)methanol has a molecular weight of 383.54 g/mol, XLogP of 6.09, 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]-(4-methylphenyl)methanol is sourced from PubChem (CID 118731607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).