methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate

C32H34N4O4 — CID 86692122

IUPACmethyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nn12
InChIInChI=1S/C32H34N4O4/c1-21-26(16-17-28(37)39-5)36-27(33-21)20-25(22-10-7-6-8-11-22)29(35-36)23-12-14-24(15-13-23)32(18-9-19-32)34-30(38)40-31(2,3)4/h6-8,10-17,20H,9,18-19H2,1-5H3,(H,34,38)/b17-16+
InChIKeyVPHKDVOTAZRIMF-WUKNDPDISA-N
MW538.65 g/mol
LogP6.46
Rot. Bonds6

About methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate

methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate (PubChem CID 86692122) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate
PubChem CID86692122
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Namemethyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nn12
InChIInChI=1S/C32H34N4O4/c1-21-26(16-17-28(37)39-5)36-27(33-21)20-25(22-10-7-6-8-11-22)29(35-36)23-12-14-24(15-13-23)32(18-9-19-32)34-30(38)40-31(2,3)4/h6-8,10-17,20H,9,18-19H2,1-5H3,(H,34,38)/b17-16+
InChIKeyVPHKDVOTAZRIMF-WUKNDPDISA-N
XLogP6.46
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate 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

(E)-3-{6-[4-(1-amino-cyclobutyl)-phenyl]-2-methyl-7-phenyl-imidazo[1,2-b]pyridazin-3-yl}-acrylic acid methyl ester
CID 56645597
1-[4-(2-Methyl-7-phenyl-3-vinyl-imidazo[1,2-b]pyridazin-6-yl)-phenyl]-cyclobutylamine
CID 56645598
US9604989, Example 40
CID 76283666
US9604989, Example 39
CID 70817699
1-[4-(6-Ethyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutanamine
CID 70817875
US9604989, Example 16
CID 70817882
US9604989, Example 1
CID 70817920
US9604989, Example 43
CID 70818059
US9604989, Example 37
CID 70818128
methyl (2E)-3-[6-bromo-2-(4-{1-[(tert-butoxycarbonyl)amino]cyclobutyl}phenyl)-3-phenylimidazo[1,2-b]pyridazin-8-yl]acrylate
CID 86716522
ethyl (E)-3-[2-amino-3-(4-fluorophenyl)imidazo[1,2-b]pyridazin-6-yl]-3-phenyl-prop-2-enoate
CID 6479014
(E)-3-{6-[4-(1-amino-cyclobutyl)-phenyl]-2-methyl-7-phenyl-imidazo[1,2-b]pyridazin-3-yl}-acrylamide
CID 56645596

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate (CID 86692122) is methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate is COC(=O)/C=C/c1c(C)nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nn12.
What is the InChIKey of methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
The InChIKey is VPHKDVOTAZRIMF-WUKNDPDISA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21-26(16-17-28(37)39-5)36-27(33-21)20-25(22-10-7-6-8-11-22)29(35-36)23-12-14-24(15-13-23)32(18-9-19-32)34-30(38)40-31(2,3)4/h6-8,10-17,20H,9,18-19H2,1-5H3,(H,34,38)/b17-16+.
What are the key properties of methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate?
methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate has a molecular weight of 538.65 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-methyl-6-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]prop-2-enoate is sourced from PubChem (CID 86692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).