acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

C30H30F3N5O8S — CID 59617706

About acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate

acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59617706) has the molecular formula C30H30F3N5O8S and a molecular weight of 677.66 g/mol. Its IUPAC name is acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 59617706
• Molecular Formula: C30H30F3N5O8S
• Molecular Weight: 677.66 g/mol
• Exact Mass: 677.18
• IUPAC Name: acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCOC(C)=O)cn3C(COC)COC)cn1
• InChI: InChI=1S/C30H30F3N5O8S/c1-5-34-29(42)37-25-9-19(27-36-24(14-47-27)30(31,32)33)21(10-35-25)17-6-7-23-20(8-17)26(40)22(28(41)46-15-45-16(2)39)11-38(23)18(12-43-3)13-44-4/h6-11,14,18H,5,12-13,15H2,1-4H3,(H2,34,35,37,42)
• InChIKey: MSLJUGWABKAQOZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 159.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate (CID 59617706) is acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCOC(C)=O)cn3C(COC)COC)cn1.

What is the InChIKey of acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

The InChIKey is MSLJUGWABKAQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O8S/c1-5-34-29(42)37-25-9-19(27-36-24(14-47-27)30(31,32)33)21(10-35-25)17-6-7-23-20(8-17)26(40)22(28(41)46-15-45-16(2)39)11-38(23)18(12-43-3)13-44-4/h6-11,14,18H,5,12-13,15H2,1-4H3,(H2,34,35,37,42).

What are the key properties of acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate?

acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 677.66 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 1-(1,3-dimethoxypropan-2-yl)-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59617706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).