3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid

C33H38ClN5O6 — CID 159706183

About 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid

3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid (PubChem CID 159706183) has the molecular formula C33H38ClN5O6 and a molecular weight of 636.15 g/mol. Its IUPAC name is 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
• PubChem CID: 159706183
• Molecular Formula: C33H38ClN5O6
• Molecular Weight: 636.15 g/mol
• Exact Mass: 635.25
• IUPAC Name: 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
• SMILES: CCc1cc(C(=O)O)cc2oc(=O)n(C3CCN(CC(O)Cn4nc(-c5ccc(Cl)c(C)c5)c5c4CCN(C(C)=O)C5)CC3)c12
• InChI: InChI=1S/C33H38ClN5O6/c1-4-21-14-23(32(42)43)15-29-31(21)39(33(44)45-29)24-7-10-36(11-8-24)16-25(41)17-38-28-9-12-37(20(3)40)18-26(28)30(35-38)22-5-6-27(34)19(2)13-22/h5-6,13-15,24-25,41H,4,7-12,16-18H2,1-3H3,(H,42,43)
• InChIKey: MYFYJZRYXGKCCM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 134.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.15
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?

The IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid (CID 159706183) is 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid.

What is the SMILES notation for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?

The canonical SMILES for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid is CCc1cc(C(=O)O)cc2oc(=O)n(C3CCN(CC(O)Cn4nc(-c5ccc(Cl)c(C)c5)c5c4CCN(C(C)=O)C5)CC3)c12.

What is the InChIKey of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?

The InChIKey is MYFYJZRYXGKCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O6/c1-4-21-14-23(32(42)43)15-29-31(21)39(33(44)45-29)24-7-10-36(11-8-24)16-25(41)17-38-28-9-12-37(20(3)40)18-26(28)30(35-38)22-5-6-27(34)19(2)13-22/h5-6,13-15,24-25,41H,4,7-12,16-18H2,1-3H3,(H,42,43).

What are the key properties of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?

3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 636.15 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4-ethyl-2-oxo-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 159706183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).