tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C20H22Cl2N4O3 — CID 135344683

IUPACtert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)C1
InChIInChI=1S/C20H22Cl2N4O3/c1-19(2,3)29-18(28)26-5-4-20(10-26)8-13(20)17(27)25-15-7-11-6-14(21)24-16(22)12(11)9-23-15/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,23,25,27)
InChIKeyUWUQYHNLZWCGIB-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 135344683) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID135344683
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC Nametert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)C1
InChIInChI=1S/C20H22Cl2N4O3/c1-19(2,3)29-18(28)26-5-4-20(10-26)8-13(20)17(27)25-15-7-11-6-14(21)24-16(22)12(11)9-23-15/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,23,25,27)
InChIKeyUWUQYHNLZWCGIB-UHFFFAOYSA-N
XLogP4.52
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 135344683) is tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2C(=O)Nc2cc3cc(Cl)nc(Cl)c3cn2)C1.
What is the InChIKey of tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is UWUQYHNLZWCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3/c1-19(2,3)29-18(28)26-5-4-20(10-26)8-13(20)17(27)25-15-7-11-6-14(21)24-16(22)12(11)9-23-15/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,23,25,27).
What are the key properties of tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6,8-dichloro-2,7-naphthyridin-3-yl)carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 135344683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).