tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate

C23H26N2O5 — CID 175032576

IUPACtert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC2)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
InChIInChI=1S/C23H26N2O5/c1-22(2,3)30-21(28)25-15-23(11-7-12-23)20(27)18-19(17(26)10-13-24(18)25)29-14-16-8-5-4-6-9-16/h4-6,8-10,13H,7,11-12,14-15H2,1-3H3
InChIKeyAVMABQZGWWMADT-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate

tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate (PubChem CID 175032576) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate
PubChem CID175032576
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nametert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC2)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
InChIInChI=1S/C23H26N2O5/c1-22(2,3)30-21(28)25-15-23(11-7-12-23)20(27)18-19(17(26)10-13-24(18)25)29-14-16-8-5-4-6-9-16/h4-6,8-10,13H,7,11-12,14-15H2,1-3H3
InChIKeyAVMABQZGWWMADT-UHFFFAOYSA-N
XLogP3.67
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 8-(hydroxymethyl)-4,6-dioxo-5-phenylmethoxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-1-carboxylate
CID 147144744
tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
CID 168831893
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464582
1-amino-N-(1-ethenylcyclobutyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 156780552
9-(1-methyl-4-oxo-3-phenylmethoxypyridine-2-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 162634339
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-5-oxo-3-phenylmethoxy-2H-pyrrole-1-carboxylate
CID 15780234
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate?
The IUPAC name of tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate (CID 175032576) is tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate?
The canonical SMILES for tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC2)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.
What is the InChIKey of tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate?
The InChIKey is AVMABQZGWWMADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-22(2,3)30-21(28)25-15-23(11-7-12-23)20(27)18-19(17(26)10-13-24(18)25)29-14-16-8-5-4-6-9-16/h4-6,8-10,13H,7,11-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate?
tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate is sourced from PubChem (CID 175032576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).