(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride

C17H24ClNO3 — CID 2829061

IUPAC(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
SMILESCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cn1.Cl.O
InChIInChI=1S/C17H21NO2.ClH.H2O/c1-11-2-3-15(10-18-11)20-16(19)17-7-12-4-13(8-17)6-14(5-12)9-17;;/h2-3,10,12-14H,4-9H2,1H3;1H;1H2
InChIKeyGTIHOZBMIIBOCY-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.11
Rot. Bonds2

About (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride

(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride (PubChem CID 2829061) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
PubChem CID2829061
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
SMILESCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cn1.Cl.O
InChIInChI=1S/C17H21NO2.ClH.H2O/c1-11-2-3-15(10-18-11)20-16(19)17-7-12-4-13(8-17)6-14(5-12)9-17;;/h2-3,10,12-14H,4-9H2,1H3;1H;1H2
InChIKeyGTIHOZBMIIBOCY-UHFFFAOYSA-N
XLogP3.11
TPSA70.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl-(6-methyl-3-pyridinyl)methanone
CID 55166588
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
[4-(4-methylphenoxy)phenyl] tricyclo[3.3.1.03,7]nonane-1-carboxylate
CID 163967675
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194
(2-chlorophenyl) adamantane-1-carboxylate
CID 584866
(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
CID 175927527
(2,3-dihydroxyphenyl) adamantane-1-carboxylate
CID 123805811
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
CID 39113804
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
CID 39112941
[2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-pyridinyl] adamantane-1-carboxylate
CID 71671809

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride?
The IUPAC name of (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride (CID 2829061) is (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride?
The canonical SMILES for (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride is Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cn1.Cl.O.
What is the InChIKey of (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride?
The InChIKey is GTIHOZBMIIBOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2.ClH.H2O/c1-11-2-3-15(10-18-11)20-16(19)17-7-12-4-13(8-17)6-14(5-12)9-17;;/h2-3,10,12-14H,4-9H2,1H3;1H;1H2.
What are the key properties of (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride?
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 2829061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).