methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate

C30H31N3O4 — CID 66665070

IUPACmethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)n2c1
InChIInChI=1S/C30H31N3O4/c1-29(2,3)37-28(35)32-30(17-8-18-30)23-14-11-20(12-15-23)25-26(21-9-6-5-7-10-21)33-19-22(27(34)36-4)13-16-24(33)31-25/h5-7,9-16,19H,8,17-18H2,1-4H3,(H,32,35)
InChIKeyNTSJNWHEEKZFQL-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.36
Rot. Bonds5

About methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate

methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 66665070) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
PubChem CID66665070
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Namemethyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)n2c1
InChIInChI=1S/C30H31N3O4/c1-29(2,3)37-28(35)32-30(17-8-18-30)23-14-11-20(12-15-23)25-26(21-9-6-5-7-10-21)33-19-22(27(34)36-4)13-16-24(33)31-25/h5-7,9-16,19H,8,17-18H2,1-4H3,(H,32,35)
InChIKeyNTSJNWHEEKZFQL-UHFFFAOYSA-N
XLogP6.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate (CID 66665070) is methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)n2c1.
What is the InChIKey of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is NTSJNWHEEKZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-29(2,3)37-28(35)32-30(17-8-18-30)23-14-11-20(12-15-23)25-26(21-9-6-5-7-10-21)33-19-22(27(34)36-4)13-16-24(33)31-25/h5-7,9-16,19H,8,17-18H2,1-4H3,(H,32,35).
What are the key properties of methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-3-phenylimidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 66665070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).