2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C₃₄H₃₃N₁₁O₃S — CID 154961241

About 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154961241) has the molecular formula C₃₄H₃₃N₁₁O₃S and a molecular weight of 675.78 g/mol. Its IUPAC name is 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 154961241
• Molecular Formula: C₃₄H₃₃N₁₁O₃S
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.25
• IUPAC Name: 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cc1nc2cc(-c3n[nH]c4ccc(N5CCC6(CCN(CC(=O)N7CC=C(c8ncc(-c9ncn(C)n9)s8)CC7)C6)C5=O)nc34)ccc2o1
• InChI: InChI=1S/C34H33N11O3S/c1-20-37-24-15-22(3-5-25(24)48-20)29-30-23(39-40-29)4-6-27(38-30)45-14-10-34(33(45)47)9-13-43(18-34)17-28(46)44-11-7-21(8-12-44)32-35-16-26(49-32)31-36-19-42(2)41-31/h3-7,15-16,19H,8-14,17-18H2,1-2H3,(H,39,40)
• InChIKey: WTTXBWVGGNDSDQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 155.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154961241) is 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is Cc1nc2cc(-c3n[nH]c4ccc(N5CCC6(CCN(CC(=O)N7CC=C(c8ncc(-c9ncn(C)n9)s8)CC7)C6)C5=O)nc34)ccc2o1.

What is the InChIKey of 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is WTTXBWVGGNDSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N11O3S/c1-20-37-24-15-22(3-5-25(24)48-20)29-30-23(39-40-29)4-6-27(38-30)45-14-10-34(33(45)47)9-13-43(18-34)17-28(46)44-11-7-21(8-12-44)32-35-16-26(49-32)31-36-19-42(2)41-31/h3-7,15-16,19H,8-14,17-18H2,1-2H3,(H,39,40).

What are the key properties of 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 675.78 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154961241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154961241 — identifiers, structure, computed properties (public domain)

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