(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate

C21H24N2O3 — CID 18079349

IUPAC(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C21H24N2O3/c1-13-18(23-17-5-3-2-4-16(17)22-13)11-26-19(24)20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,14-15,25H,6-12H2,1H3
InChIKeyDKYUMSQBOPAOIT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.31
Rot. Bonds3

About (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate

(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 18079349) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
PubChem CID18079349
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
SMILESCc1nc2ccccc2nc1COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C21H24N2O3/c1-13-18(23-17-5-3-2-4-16(17)22-13)11-26-19(24)20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,14-15,25H,6-12H2,1H3
InChIKeyDKYUMSQBOPAOIT-UHFFFAOYSA-N
XLogP3.31
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate (CID 18079349) is (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate is Cc1nc2ccccc2nc1COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is DKYUMSQBOPAOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-18(23-17-5-3-2-4-16(17)22-13)11-26-19(24)20-7-14-6-15(8-20)10-21(25,9-14)12-20/h2-5,14-15,25H,6-12H2,1H3.
What are the key properties of (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate?
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 18079349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).