methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate

C30H30N6O4 — CID 134524251

IUPACmethyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2cc(N(C)Cc3ccc(OC)cc3)c3ncc(C(=O)NC4CCC4)n3n2)c2ccccc12
InChIInChI=1S/C30H30N6O4/c1-34(17-19-11-13-21(39-2)14-12-19)25-15-27(35-18-23(30(38)40-3)22-9-4-5-10-24(22)35)33-36-26(16-31-28(25)36)29(37)32-20-7-6-8-20/h4-5,9-16,18,20H,6-8,17H2,1-3H3,(H,32,37)
InChIKeyBZZIFKOZWPMWHB-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.39
Rot. Bonds8

About methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate

methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate (PubChem CID 134524251) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate
PubChem CID134524251
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Namemethyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2cc(N(C)Cc3ccc(OC)cc3)c3ncc(C(=O)NC4CCC4)n3n2)c2ccccc12
InChIInChI=1S/C30H30N6O4/c1-34(17-19-11-13-21(39-2)14-12-19)25-15-27(35-18-23(30(38)40-3)22-9-4-5-10-24(22)35)33-36-26(16-31-28(25)36)29(37)32-20-7-6-8-20/h4-5,9-16,18,20H,6-8,17H2,1-3H3,(H,32,37)
InChIKeyBZZIFKOZWPMWHB-UHFFFAOYSA-N
XLogP4.39
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-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 methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate?
The IUPAC name of methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate (CID 134524251) is methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate is COC(=O)c1cn(-c2cc(N(C)Cc3ccc(OC)cc3)c3ncc(C(=O)NC4CCC4)n3n2)c2ccccc12.
What is the InChIKey of methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate?
The InChIKey is BZZIFKOZWPMWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-34(17-19-11-13-21(39-2)14-12-19)25-15-27(35-18-23(30(38)40-3)22-9-4-5-10-24(22)35)33-36-26(16-31-28(25)36)29(37)32-20-7-6-8-20/h4-5,9-16,18,20H,6-8,17H2,1-3H3,(H,32,37).
What are the key properties of methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate?
methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(cyclobutylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]indole-3-carboxylate is sourced from PubChem (CID 134524251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).