1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C22H29N5O4 — CID 72704275

IUPAC1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)C(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)17(28)10-24-21(31)16-9-12-8-15(12)27(16)18(29)11-26-14-7-5-4-6-13(14)19(25-26)20(23)30/h4-7,12,15-17,28H,8-11H2,1-3H3,(H2,23,30)(H,24,31)/t12-,15-,16+,17?/m1/s1
InChIKeyYCFWAQNOAHQLAE-AJSFGMTHSA-N
MW427.51 g/mol
LogP0.65
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72704275) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72704275
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)(C)C(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C22H29N5O4/c1-22(2,3)17(28)10-24-21(31)16-9-12-8-15(12)27(16)18(29)11-26-14-7-5-4-6-13(14)19(25-26)20(23)30/h4-7,12,15-17,28H,8-11H2,1-3H3,(H2,23,30)(H,24,31)/t12-,15-,16+,17?/m1/s1
InChIKeyYCFWAQNOAHQLAE-AJSFGMTHSA-N
XLogP0.65
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72704275) is 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is CC(C)(C)C(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is YCFWAQNOAHQLAE-AJSFGMTHSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)17(28)10-24-21(31)16-9-12-8-15(12)27(16)18(29)11-26-14-7-5-4-6-13(14)19(25-26)20(23)30/h4-7,12,15-17,28H,8-11H2,1-3H3,(H2,23,30)(H,24,31)/t12-,15-,16+,17?/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(2-hydroxy-3,3-dimethylbutyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72704275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).