tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C21H35N2O5P — CID 164562940

IUPACtert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCOP(=O)(OCC)c1ccc2c(n1)CC(CC(C)C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H35N2O5P/c1-8-26-29(25,27-9-2)19-11-10-16-14-23(20(24)28-21(5,6)7)17(12-15(3)4)13-18(16)22-19/h10-11,15,17H,8-9,12-14H2,1-7H3
InChIKeyOZPSAPRYJAUGHB-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.68
Rot. Bonds7

About tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 164562940) has the molecular formula C21H35N2O5P and a molecular weight of 426.49 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID164562940
Molecular FormulaC21H35N2O5P
Molecular Weight426.49 g/mol
Exact Mass426.23
IUPAC Nametert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCCOP(=O)(OCC)c1ccc2c(n1)CC(CC(C)C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H35N2O5P/c1-8-26-29(25,27-9-2)19-11-10-16-14-23(20(24)28-21(5,6)7)17(12-15(3)4)13-18(16)22-19/h10-11,15,17H,8-9,12-14H2,1-7H3
InChIKeyOZPSAPRYJAUGHB-UHFFFAOYSA-N
XLogP4.68
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 164562940) is tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CCOP(=O)(OCC)c1ccc2c(n1)CC(CC(C)C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is OZPSAPRYJAUGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O5P/c1-8-26-29(25,27-9-2)19-11-10-16-14-23(20(24)28-21(5,6)7)17(12-15(3)4)13-18(16)22-19/h10-11,15,17H,8-9,12-14H2,1-7H3.
What are the key properties of tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphoryl-7-(2-methylpropyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 164562940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).