ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate

C27H34ClN5O5 — CID 58874354

About ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate

ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate (PubChem CID 58874354) has the molecular formula C27H34ClN5O5 and a molecular weight of 544.05 g/mol. Its IUPAC name is ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate
• PubChem CID: 58874354
• Molecular Formula: C27H34ClN5O5
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.22
• IUPAC Name: ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate
• SMILES: CCOC(=O)Cn1ccc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C27H34ClN5O5/c1-5-37-22(34)17-31-14-12-21-23(24(31)35)33(15-18-9-6-7-11-20(18)28)25(30-21)32-13-8-10-19(16-32)29-26(36)38-27(2,3)4/h6-7,9,11-12,14,19H,5,8,10,13,15-17H2,1-4H3,(H,29,36)/t19-/m1/s1
• InChIKey: VVKATIZWMXGHCI-LJQANCHMSA-N
• XLogP: 3.96
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate?

The IUPAC name of ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate (CID 58874354) is ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate?

The canonical SMILES for ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate is CCOC(=O)Cn1ccc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate?

The InChIKey is VVKATIZWMXGHCI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34ClN5O5/c1-5-37-22(34)17-31-14-12-21-23(24(31)35)33(15-18-9-6-7-11-20(18)28)25(30-21)32-13-8-10-19(16-32)29-26(36)38-27(2,3)4/h6-7,9,11-12,14,19H,5,8,10,13,15-17H2,1-4H3,(H,29,36)/t19-/m1/s1.

What are the key properties of ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate?

ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate has a molecular weight of 544.05 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate is sourced from PubChem (CID 58874354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).