dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate

C21H21NO5 — CID 1098878

IUPACdimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@@H](c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C
InChIInChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,22-23H,1-4H3/t19-/m1/s1
InChIKeyCEQKYXRUKRQKBZ-LJQANCHMSA-N
MW367.40 g/mol
LogP3.13
Rot. Bonds3

About dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate

dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 1098878) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID1098878
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namedimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@@H](c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C
InChIInChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,22-23H,1-4H3/t19-/m1/s1
InChIKeyCEQKYXRUKRQKBZ-LJQANCHMSA-N
XLogP3.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate (CID 1098878) is dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N[C@@H](c2c(O)ccc3ccccc23)C(C(=O)OC)=C1C.
What is the InChIKey of dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CEQKYXRUKRQKBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21NO5/c1-11-16(20(24)26-3)12(2)22-19(17(11)21(25)27-4)18-14-8-6-5-7-13(14)9-10-15(18)23/h5-10,19,22-23H,1-4H3/t19-/m1/s1.
What are the key properties of dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate?
dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(2-hydroxynaphthalen-1-yl)-4,6-dimethyl-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1098878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).