methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one

C43H55N5O7 — CID 175190678

IUPACmethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one
SMILESCC(=O)C(C)OC1CC(CCc2ccc3cccnc3n2)C1.COC(=O)C(NC(=O)OC(C)(C)C)=C(C)COC1CC(CCc2ccc3cccnc3n2)C1
InChIInChI=1S/C25H33N3O5.C18H22N2O2/c1-16(21(23(29)31-5)28-24(30)33-25(2,3)4)15-32-20-13-17(14-20)8-10-19-11-9-18-7-6-12-26-22(18)27-19;1-12(21)13(2)22-17-10-14(11-17)5-7-16-8-6-15-4-3-9-19-18(15)20-16/h6-7,9,11-12,17,20H,8,10,13-15H2,1-5H3,(H,28,30);3-4,6,8-9,13-14,17H,5,7,10-11H2,1-2H3
InChIKeyKOFOTJJZGCVRHZ-UHFFFAOYSA-N
MW753.94 g/mol
LogP7.66
Rot. Bonds14

About methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one

methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one (PubChem CID 175190678) has the molecular formula C43H55N5O7 and a molecular weight of 753.94 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one
PubChem CID175190678
Molecular FormulaC43H55N5O7
Molecular Weight753.94 g/mol
Exact Mass753.41
IUPAC Namemethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one
SMILESCC(=O)C(C)OC1CC(CCc2ccc3cccnc3n2)C1.COC(=O)C(NC(=O)OC(C)(C)C)=C(C)COC1CC(CCc2ccc3cccnc3n2)C1
InChIInChI=1S/C25H33N3O5.C18H22N2O2/c1-16(21(23(29)31-5)28-24(30)33-25(2,3)4)15-32-20-13-17(14-20)8-10-19-11-9-18-7-6-12-26-22(18)27-19;1-12(21)13(2)22-17-10-14(11-17)5-7-16-8-6-15-4-3-9-19-18(15)20-16/h6-7,9,11-12,17,20H,8,10,13-15H2,1-5H3,(H,28,30);3-4,6,8-9,13-14,17H,5,7,10-11H2,1-2H3
InChIKeyKOFOTJJZGCVRHZ-UHFFFAOYSA-N
XLogP7.66
TPSA151.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one?
The IUPAC name of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one (CID 175190678) is methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one.
What is the SMILES notation for methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one?
The canonical SMILES for methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one is CC(=O)C(C)OC1CC(CCc2ccc3cccnc3n2)C1.COC(=O)C(NC(=O)OC(C)(C)C)=C(C)COC1CC(CCc2ccc3cccnc3n2)C1.
What is the InChIKey of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one?
The InChIKey is KOFOTJJZGCVRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5.C18H22N2O2/c1-16(21(23(29)31-5)28-24(30)33-25(2,3)4)15-32-20-13-17(14-20)8-10-19-11-9-18-7-6-12-26-22(18)27-19;1-12(21)13(2)22-17-10-14(11-17)5-7-16-8-6-15-4-3-9-19-18(15)20-16/h6-7,9,11-12,17,20H,8,10,13-15H2,1-5H3,(H,28,30);3-4,6,8-9,13-14,17H,5,7,10-11H2,1-2H3.
What are the key properties of methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one?
methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one has a molecular weight of 753.94 g/mol, XLogP of 7.66, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybut-2-enoate;3-[3-[2-(1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutan-2-one is sourced from PubChem (CID 175190678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).