methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C26H29FN4O6 — CID 66823935

IUPACmethyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C26H29FN4O6/c1-26(2,3)37-24(34)29-17-8-10-18(11-9-17)31-22(32)20-13-16(27)14-28-21(20)30(25(31)35)19-7-5-6-15(12-19)23(33)36-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,29,34)
InChIKeyPYCCIYTTZAOCAQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.48
Rot. Bonds4

About methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 66823935) has the molecular formula C26H29FN4O6 and a molecular weight of 512.54 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID66823935
Molecular FormulaC26H29FN4O6
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Namemethyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C26H29FN4O6/c1-26(2,3)37-24(34)29-17-8-10-18(11-9-17)31-22(32)20-13-16(27)14-28-21(20)30(25(31)35)19-7-5-6-15(12-19)23(33)36-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,29,34)
InChIKeyPYCCIYTTZAOCAQ-UHFFFAOYSA-N
XLogP3.48
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 66823935) is methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is PYCCIYTTZAOCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6/c1-26(2,3)37-24(34)29-17-8-10-18(11-9-17)31-22(32)20-13-16(27)14-28-21(20)30(25(31)35)19-7-5-6-15(12-19)23(33)36-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,29,34).
What are the key properties of methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 512.54 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 66823935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).