dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate

C31H32N4O6 — CID 172703829

IUPACdimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2nc(-c3ccccc3-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)cn2n1
InChIInChI=1S/C31H32N4O6/c1-30(2,3)41-29(38)33-31(15-8-16-31)20-13-11-19(12-14-20)21-9-6-7-10-22(21)25-18-35-26(32-25)23(27(36)39-4)17-24(34-35)28(37)40-5/h6-7,9-14,17-18H,8,15-16H2,1-5H3,(H,33,38)
InChIKeyDHXKXMWEKCERPQ-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.54
Rot. Bonds6

About dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate

dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate (PubChem CID 172703829) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate
PubChem CID172703829
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Namedimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2nc(-c3ccccc3-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)cn2n1
InChIInChI=1S/C31H32N4O6/c1-30(2,3)41-29(38)33-31(15-8-16-31)20-13-11-19(12-14-20)21-9-6-7-10-22(21)25-18-35-26(32-25)23(27(36)39-4)17-24(34-35)28(37)40-5/h6-7,9-14,17-18H,8,15-16H2,1-5H3,(H,33,38)
InChIKeyDHXKXMWEKCERPQ-UHFFFAOYSA-N
XLogP5.54
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-(9-bromo-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 67991217
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-(6-bromo-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 86716498
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 66665070
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
CID 118473737
methyl (E)-3-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylpyrimido[1,2-b]indazol-7-yl]prop-2-enoate
CID 86702544
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
tert-butyl N-[1-[4-(7-bromo-3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 66665545
tert-butyl N-[1-[4-(7-cyano-3-phenylpyrimido[1,2-b]indazol-2-yl)phenyl]cyclobutyl]carbamate
CID 86702540
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide;tert-butyl N-[1-[4-(6,8-dicarbamoyl-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
CID 160930040
tert-butyl N-[1-[4-[6-chloro-3-phenyl-8-(2H-pyrrol-5-yl)imidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutyl]carbamate
CID 161025126
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate (CID 172703829) is dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate is COC(=O)c1cc(C(=O)OC)c2nc(-c3ccccc3-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)cn2n1.
What is the InChIKey of dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate?
The InChIKey is DHXKXMWEKCERPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-30(2,3)41-29(38)33-31(15-8-16-31)20-13-11-19(12-14-20)21-9-6-7-10-22(21)25-18-35-26(32-25)23(27(36)39-4)17-24(34-35)28(37)40-5/h6-7,9-14,17-18H,8,15-16H2,1-5H3,(H,33,38).
What are the key properties of dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate?
dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate has a molecular weight of 556.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]phenyl]imidazo[1,2-b]pyridazine-6,8-dicarboxylate is sourced from PubChem (CID 172703829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).