(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

2-Ethyl-6-methyl-3-pyridinyl 1-adamantanecarboxylate hydrochloride
CID 2827816
2-(3,4-Dimethoxyphenyl)-3-pyridinyl 1-adamantanecarboxylate hydrochloride
CID 2827818
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-Benzyloxy-pyridin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11647382
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-Methoxy-pyridin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11702885
(2-Tert-butyl-3-pyridinyl) adamantane-1-carboxylate
CID 23732873
3-[5-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-2-pyridinyl]propanoic acid
CID 90644287
2,6-Dimethyl-3-pyridinyl 1-adamantanecarboxylate
CID 2827985
[2-(4-Methoxyphenyl)-3-pyridinyl] adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829059
2,2-Diphenyl-propionic acid 3-dimethylcarbamoyloxy-pyridin-2-ylmethyl ester
CID 11014962
Adamantane-1-carboxylic acid 2-p-tolyl-pyridin-3-yl ester
CID 11957313
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-pyrano[3,2-b]pyridin-2-one
CID 54695746
Sodium 4,4-bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoate
CID 44341035

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).