[(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate

C36H34N8O6 — CID 118073445

IUPAC[(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate
SMILESCC(=O)c1nn(CC(=O)OC[C@@]23C[C@@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)N(C(=O)Cn4nc(C(C)=O)c5cccnc54)[C@@H]2C3)c2ncccc12
InChIInChI=1S/C36H34N8O6/c1-20(45)31-23-10-6-12-37-33(23)42(40-31)17-29(47)44-27(35(49)39-26-14-25(26)22-8-4-3-5-9-22)15-36(16-28(36)44)19-50-30(48)18-43-34-24(11-7-13-38-34)32(41-43)21(2)46/h3-13,25-28H,14-19H2,1-2H3,(H,39,49)/t25-,26+,27-,28+,36-/m0/s1
InChIKeyQJPFPJWRRKNQAD-BJEREDCXSA-N
MW674.72 g/mol
LogP2.86
Rot. Bonds11

About [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate

[(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate (PubChem CID 118073445) has the molecular formula C36H34N8O6 and a molecular weight of 674.72 g/mol. Its IUPAC name is [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate.

Molecular Properties

Compound Name[(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate
PubChem CID118073445
Molecular FormulaC36H34N8O6
Molecular Weight674.72 g/mol
Exact Mass674.26
IUPAC Name[(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate
SMILESCC(=O)c1nn(CC(=O)OC[C@@]23C[C@@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)N(C(=O)Cn4nc(C(C)=O)c5cccnc54)[C@@H]2C3)c2ncccc12
InChIInChI=1S/C36H34N8O6/c1-20(45)31-23-10-6-12-37-33(23)42(40-31)17-29(47)44-27(35(49)39-26-14-25(26)22-8-4-3-5-9-22)15-36(16-28(36)44)19-50-30(48)18-43-34-24(11-7-13-38-34)32(41-43)21(2)46/h3-13,25-28H,14-19H2,1-2H3,(H,39,49)/t25-,26+,27-,28+,36-/m0/s1
InChIKeyQJPFPJWRRKNQAD-BJEREDCXSA-N
XLogP2.86
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate?
The IUPAC name of [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate (CID 118073445) is [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate.
What is the SMILES notation for [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate?
The canonical SMILES for [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate is CC(=O)c1nn(CC(=O)OC[C@@]23C[C@@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)N(C(=O)Cn4nc(C(C)=O)c5cccnc54)[C@@H]2C3)c2ncccc12.
What is the InChIKey of [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate?
The InChIKey is QJPFPJWRRKNQAD-BJEREDCXSA-N. The full InChI is InChI=1S/C36H34N8O6/c1-20(45)31-23-10-6-12-37-33(23)42(40-31)17-29(47)44-27(35(49)39-26-14-25(26)22-8-4-3-5-9-22)15-36(16-28(36)44)19-50-30(48)18-43-34-24(11-7-13-38-34)32(41-43)21(2)46/h3-13,25-28H,14-19H2,1-2H3,(H,39,49)/t25-,26+,27-,28+,36-/m0/s1.
What are the key properties of [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate?
[(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate has a molecular weight of 674.72 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-3-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetate is sourced from PubChem (CID 118073445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).