methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate

C31H31BrN4O4 — CID 86716522

IUPACmethyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc12
InChIInChI=1S/C31H31BrN4O4/c1-30(2,3)40-29(38)34-31(17-8-18-31)23-14-11-20(12-15-23)26-27(21-9-6-5-7-10-21)36-28(33-26)22(19-24(32)35-36)13-16-25(37)39-4/h5-7,9-16,19H,8,17-18H2,1-4H3,(H,34,38)/b16-13+
InChIKeyFPBURUBIWLCLKE-DTQAZKPQSA-N
MW603.52 g/mol
LogP6.92
Rot. Bonds6

About methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate

methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate (PubChem CID 86716522) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate
PubChem CID86716522
Molecular FormulaC31H31BrN4O4
Molecular Weight603.52 g/mol
Exact Mass602.15
IUPAC Namemethyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Br)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc12
InChIInChI=1S/C31H31BrN4O4/c1-30(2,3)40-29(38)34-31(17-8-18-31)23-14-11-20(12-15-23)26-27(21-9-6-5-7-10-21)36-28(33-26)22(19-24(32)35-36)13-16-25(37)39-4/h5-7,9-16,19H,8,17-18H2,1-4H3,(H,34,38)/b16-13+
InChIKeyFPBURUBIWLCLKE-DTQAZKPQSA-N
XLogP6.92
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 56.92
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-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate (CID 86716522) is methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate is COC(=O)/C=C/c1cc(Br)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)nc12.
What is the InChIKey of methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate?
The InChIKey is FPBURUBIWLCLKE-DTQAZKPQSA-N. The full InChI is InChI=1S/C31H31BrN4O4/c1-30(2,3)40-29(38)34-31(17-8-18-31)23-14-11-20(12-15-23)26-27(21-9-6-5-7-10-21)36-28(33-26)22(19-24(32)35-36)13-16-25(37)39-4/h5-7,9-16,19H,8,17-18H2,1-4H3,(H,34,38)/b16-13+.
What are the key properties of methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate?
methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate has a molecular weight of 603.52 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[6-bromo-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-b]pyridazin-8-yl]prop-2-enoate is sourced from PubChem (CID 86716522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).