tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate

C23H28N8O3 — CID 129272398

IUPACtert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2c(Nc3ccccc3)c(C3=CC(N=NN)NC=C3)n(N)c2C1
InChIInChI=1S/C23H28N8O3/c1-23(2,3)34-22(33)30-12-16-19(17(32)13-30)20(27-15-7-5-4-6-8-15)21(31(16)25)14-9-10-26-18(11-14)28-29-24/h4-11,18,26-27H,12-13,25H2,1-3H3,(H2,24,28)
InChIKeyLKWPIBNFGPHHDO-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate

tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 129272398) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate
PubChem CID129272398
Molecular FormulaC23H28N8O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)c2c(Nc3ccccc3)c(C3=CC(N=NN)NC=C3)n(N)c2C1
InChIInChI=1S/C23H28N8O3/c1-23(2,3)34-22(33)30-12-16-19(17(32)13-30)20(27-15-7-5-4-6-8-15)21(31(16)25)14-9-10-26-18(11-14)28-29-24/h4-11,18,26-27H,12-13,25H2,1-3H3,(H2,24,28)
InChIKeyLKWPIBNFGPHHDO-UHFFFAOYSA-N
XLogP3.03
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-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

ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
6-acetyl-3-anilino-1-methyl-2-(2-methyl-4-pyridinyl)-5,7-dihydropyrrolo[2,3-c]pyridin-4-one
CID 129272532
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 4-(2-hydrazinyl-2-oxo-1-phenylethylidene)piperidine-1-carboxylate
CID 11616910
tert-butyl 4-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]piperidine-1-carboxylate
CID 166047373
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 3-oxopyrrolidine-1-carboxylate;tert-butyl 3-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 159836864
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 3,5-dioxo-4-(phenyldiazenylmethyl)piperidine-1-carboxylate
CID 91285014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate (CID 129272398) is tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC(=O)c2c(Nc3ccccc3)c(C3=CC(N=NN)NC=C3)n(N)c2C1.
What is the InChIKey of tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate?
The InChIKey is LKWPIBNFGPHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-23(2,3)34-22(33)30-12-16-19(17(32)13-30)20(27-15-7-5-4-6-8-15)21(31(16)25)14-9-10-26-18(11-14)28-29-24/h4-11,18,26-27H,12-13,25H2,1-3H3,(H2,24,28).
What are the key properties of tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate?
tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 3.03, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-amino-2-[2-(aminodiazenyl)-1,2-dihydropyridin-4-yl]-3-anilino-4-oxo-5,7-dihydropyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 129272398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).