[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate

C22H29N5O4 — CID 130234477

IUPAC[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate
SMILESCC(=O)c1nn(CC(=O)N2[C@@H](OC(=O)NCCC(C)(C)C)C[C@H]3C[C@H]32)c2ncccc12
InChIInChI=1S/C22H29N5O4/c1-13(28)19-15-6-5-8-23-20(15)26(25-19)12-17(29)27-16-10-14(16)11-18(27)31-21(30)24-9-7-22(2,3)4/h5-6,8,14,16,18H,7,9-12H2,1-4H3,(H,24,30)/t14-,16-,18+/m1/s1
InChIKeyJAQFAIJJQVRLIE-KYJSFNMBSA-N
MW427.51 g/mol
LogP2.74
Rot. Bonds6

About [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate

[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate (PubChem CID 130234477) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Name[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate
PubChem CID130234477
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate
SMILESCC(=O)c1nn(CC(=O)N2[C@@H](OC(=O)NCCC(C)(C)C)C[C@H]3C[C@H]32)c2ncccc12
InChIInChI=1S/C22H29N5O4/c1-13(28)19-15-6-5-8-23-20(15)26(25-19)12-17(29)27-16-10-14(16)11-18(27)31-21(30)24-9-7-22(2,3)4/h5-6,8,14,16,18H,7,9-12H2,1-4H3,(H,24,30)/t14-,16-,18+/m1/s1
InChIKeyJAQFAIJJQVRLIE-KYJSFNMBSA-N
XLogP2.74
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate?
The IUPAC name of [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate (CID 130234477) is [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate.
What is the SMILES notation for [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate?
The canonical SMILES for [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate is CC(=O)c1nn(CC(=O)N2[C@@H](OC(=O)NCCC(C)(C)C)C[C@H]3C[C@H]32)c2ncccc12.
What is the InChIKey of [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate?
The InChIKey is JAQFAIJJQVRLIE-KYJSFNMBSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-13(28)19-15-6-5-8-23-20(15)26(25-19)12-17(29)27-16-10-14(16)11-18(27)31-21(30)24-9-7-22(2,3)4/h5-6,8,14,16,18H,7,9-12H2,1-4H3,(H,24,30)/t14-,16-,18+/m1/s1.
What are the key properties of [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate?
[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate has a molecular weight of 427.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl] N-(3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 130234477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).