ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate

C28H39N3O6 — CID 20792081

About ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 20792081) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate
• PubChem CID: 20792081
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](CC)C[C@H](NC(=O)OC(C)(C)C)C3)c(O)cn2c1=O
• InChI: InChI=1S/C28H39N3O6/c1-7-17-11-19(29-27(35)37-28(4,5)6)14-30(13-17)24-16(3)23-20(18-9-10-18)12-21(26(34)36-8-2)25(33)31(23)15-22(24)32/h12,15,17-19,32H,7-11,13-14H2,1-6H3,(H,29,35)/t17-,19-/m0/s1
• InChIKey: LFFMYBMUPJWHRL-HKUYNNGSSA-N
• XLogP: 4.50
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate (CID 20792081) is ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(N3C[C@@H](CC)C[C@H](NC(=O)OC(C)(C)C)C3)c(O)cn2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate?

The InChIKey is LFFMYBMUPJWHRL-HKUYNNGSSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-7-17-11-19(29-27(35)37-28(4,5)6)14-30(13-17)24-16(3)23-20(18-9-10-18)12-21(26(34)36-8-2)25(33)31(23)15-22(24)32/h12,15,17-19,32H,7-11,13-14H2,1-6H3,(H,29,35)/t17-,19-/m0/s1.

What are the key properties of ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate?

ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-8-[(3S,5S)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7-hydroxy-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 20792081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).