methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate

C32H40FN5O6 — CID 90266194

IUPACmethyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(NC2CCCCC2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1Nc1cnc2ccccc2c1
InChIInChI=1S/C32H40FN5O6/c1-31(2,3)43-29(40)38(30(41)44-32(4,5)6)25-15-11-10-14-24(25)36-27-22(33)17-21(28(39)42-7)26(37-27)35-20-16-19-12-8-9-13-23(19)34-18-20/h8-9,12-13,16-18,24-25H,10-11,14-15H2,1-7H3,(H2,35,36,37)
InChIKeyVFKIYAXZRWYKJD-UHFFFAOYSA-N
MW609.70 g/mol
LogP7.19
Rot. Bonds6

About methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate

methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate (PubChem CID 90266194) has the molecular formula C32H40FN5O6 and a molecular weight of 609.70 g/mol. Its IUPAC name is methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
PubChem CID90266194
Molecular FormulaC32H40FN5O6
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Namemethyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(NC2CCCCC2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1Nc1cnc2ccccc2c1
InChIInChI=1S/C32H40FN5O6/c1-31(2,3)43-29(40)38(30(41)44-32(4,5)6)25-15-11-10-14-24(25)36-27-22(33)17-21(28(39)42-7)26(37-27)35-20-16-19-12-8-9-13-23(19)34-18-20/h8-9,12-13,16-18,24-25H,10-11,14-15H2,1-7H3,(H2,35,36,37)
InChIKeyVFKIYAXZRWYKJD-UHFFFAOYSA-N
XLogP7.19
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate (CID 90266194) is methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate is COC(=O)c1cc(F)c(NC2CCCCC2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1Nc1cnc2ccccc2c1.
What is the InChIKey of methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate?
The InChIKey is VFKIYAXZRWYKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O6/c1-31(2,3)43-29(40)38(30(41)44-32(4,5)6)25-15-11-10-14-24(25)36-27-22(33)17-21(28(39)42-7)26(37-27)35-20-16-19-12-8-9-13-23(19)34-18-20/h8-9,12-13,16-18,24-25H,10-11,14-15H2,1-7H3,(H2,35,36,37).
What are the key properties of methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate?
methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate has a molecular weight of 609.70 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 90266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).