methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate

C23H25NO3 — CID 51355166

IUPACmethyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2c1
InChIInChI=1S/C23H25NO3/c1-27-21(25)19-3-2-18-10-20(5-4-17(18)9-19)24-22(26)23-11-14-6-15(12-23)8-16(7-14)13-23/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,24,26)
InChIKeyZZAYBYSNDRBLBD-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.78
Rot. Bonds3

About methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate

methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate (PubChem CID 51355166) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate
PubChem CID51355166
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namemethyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2c1
InChIInChI=1S/C23H25NO3/c1-27-21(25)19-3-2-18-10-20(5-4-17(18)9-19)24-22(26)23-11-14-6-15(12-23)8-16(7-14)13-23/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,24,26)
InChIKeyZZAYBYSNDRBLBD-UHFFFAOYSA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate?
The IUPAC name of methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate (CID 51355166) is methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate is COC(=O)c1ccc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2c1.
What is the InChIKey of methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate?
The InChIKey is ZZAYBYSNDRBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-27-21(25)19-3-2-18-10-20(5-4-17(18)9-19)24-22(26)23-11-14-6-15(12-23)8-16(7-14)13-23/h2-5,9-10,14-16H,6-8,11-13H2,1H3,(H,24,26).
What are the key properties of methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate?
methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(adamantane-1-carbonylamino)naphthalene-2-carboxylate is sourced from PubChem (CID 51355166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).