tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

C29H35N5O6S — CID 170148719

About tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 170148719) has the molecular formula C29H35N5O6S and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 170148719
• Molecular Formula: C29H35N5O6S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.23
• IUPAC Name: tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
• SMILES: CCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4ncc5c4CCN(C(=O)OC(C)(C)C)C5)cc(C)c23)c1
• InChI: InChI=1S/C29H35N5O6S/c1-7-19-8-9-23(38-6)25(14-19)41(36,37)32-27-26-18(2)12-20(13-24(26)40-31-27)16-34-22-10-11-33(17-21(22)15-30-34)28(35)39-29(3,4)5/h8-9,12-15H,7,10-11,16-17H2,1-6H3,(H,31,32)
• InChIKey: PIGTUCNLJMEVFO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 128.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 170148719) is tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is CCc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4ncc5c4CCN(C(=O)OC(C)(C)C)C5)cc(C)c23)c1.

What is the InChIKey of tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is PIGTUCNLJMEVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O6S/c1-7-19-8-9-23(38-6)25(14-19)41(36,37)32-27-26-18(2)12-20(13-24(26)40-31-27)16-34-22-10-11-33(17-21(22)15-30-34)28(35)39-29(3,4)5/h8-9,12-15H,7,10-11,16-17H2,1-6H3,(H,31,32).

What are the key properties of tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?

tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170148719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).