5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate

C17H16N2O3 — CID 86786625

IUPAC5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate
SMILESNC(=O)c1cncc(C(=O)Oc2cccc3c2CCCC3)c1
InChIInChI=1S/C17H16N2O3/c18-16(20)12-8-13(10-19-9-12)17(21)22-15-7-3-5-11-4-1-2-6-14(11)15/h3,5,7-10H,1-2,4,6H2,(H2,18,20)
InChIKeyFXYUDDZYQILMKT-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.28
Rot. Bonds3

About 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate

5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate (PubChem CID 86786625) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate
PubChem CID86786625
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate
SMILESNC(=O)c1cncc(C(=O)Oc2cccc3c2CCCC3)c1
InChIInChI=1S/C17H16N2O3/c18-16(20)12-8-13(10-19-9-12)17(21)22-15-7-3-5-11-4-1-2-6-14(11)15/h3,5,7-10H,1-2,4,6H2,(H2,18,20)
InChIKeyFXYUDDZYQILMKT-UHFFFAOYSA-N
XLogP2.28
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate (CID 86786625) is 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate is NC(=O)c1cncc(C(=O)Oc2cccc3c2CCCC3)c1.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate?
The InChIKey is FXYUDDZYQILMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c18-16(20)12-8-13(10-19-9-12)17(21)22-15-7-3-5-11-4-1-2-6-14(11)15/h3,5,7-10H,1-2,4,6H2,(H2,18,20).
What are the key properties of 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate?
5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-1-yl 5-carbamoylpyridine-3-carboxylate is sourced from PubChem (CID 86786625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).