tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C21H24N2O5 — CID 59418696

IUPACtert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1O
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-11-5-6-13-7-8-14(12-16(13)23)15-9-10-17(24)18(22-15)19(25)27-4/h7-10,12,24H,5-6,11H2,1-4H3
InChIKeyJNRQWOFLPDNUGB-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59418696) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID59418696
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nametert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1O
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-11-5-6-13-7-8-14(12-16(13)23)15-9-10-17(24)18(22-15)19(25)27-4/h7-10,12,24H,5-6,11H2,1-4H3
InChIKeyJNRQWOFLPDNUGB-UHFFFAOYSA-N
XLogP3.93
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59418696) is tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1O.
What is the InChIKey of tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is JNRQWOFLPDNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)23-11-5-6-13-7-8-14(12-16(13)23)15-9-10-17(24)18(22-15)19(25)27-4/h7-10,12,24H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-hydroxy-6-methoxycarbonyl-2-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59418696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).