tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C21H28N4O4 — CID 134498151

IUPACtert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)c1cnn(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)c1
InChIInChI=1S/C21H28N4O4/c1-5-28-19(26)16-13-22-24(14-16)12-10-17-9-8-15-7-6-11-25(18(15)23-17)20(27)29-21(2,3)4/h8-9,13-14H,5-7,10-12H2,1-4H3
InChIKeyARNCQSJIKRZGQV-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 134498151) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID134498151
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)c1cnn(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)c1
InChIInChI=1S/C21H28N4O4/c1-5-28-19(26)16-13-22-24(14-16)12-10-17-9-8-15-7-6-11-25(18(15)23-17)20(27)29-21(2,3)4/h8-9,13-14H,5-7,10-12H2,1-4H3
InChIKeyARNCQSJIKRZGQV-UHFFFAOYSA-N
XLogP3.39
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 134498151) is tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)c1cnn(CCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)c1.
What is the InChIKey of tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is ARNCQSJIKRZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-28-19(26)16-13-22-24(14-16)12-10-17-9-8-15-7-6-11-25(18(15)23-17)20(27)29-21(2,3)4/h8-9,13-14H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(4-ethoxycarbonylpyrazol-1-yl)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 134498151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).