N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide

C22H28N6O2 — CID 172668874

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide
SMILESCc1ccn2nc(C(=O)N[C@H]3C[C@H]4CN(Cc5nccn5C)C[C@H]4C[C@@H]3O)cc2c1
InChIInChI=1S/C22H28N6O2/c1-14-3-5-28-17(7-14)10-19(25-28)22(30)24-18-8-15-11-27(12-16(15)9-20(18)29)13-21-23-4-6-26(21)2/h3-7,10,15-16,18,20,29H,8-9,11-13H2,1-2H3,(H,24,30)/t15-,16+,18-,20-/m0/s1
InChIKeyBXXGTZJEIGNJAL-WQDJSCAQSA-N
MW408.51 g/mol
LogP1.38
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 172668874) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide
PubChem CID172668874
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide
SMILESCc1ccn2nc(C(=O)N[C@H]3C[C@H]4CN(Cc5nccn5C)C[C@H]4C[C@@H]3O)cc2c1
InChIInChI=1S/C22H28N6O2/c1-14-3-5-28-17(7-14)10-19(25-28)22(30)24-18-8-15-11-27(12-16(15)9-20(18)29)13-21-23-4-6-26(21)2/h3-7,10,15-16,18,20,29H,8-9,11-13H2,1-2H3,(H,24,30)/t15-,16+,18-,20-/m0/s1
InChIKeyBXXGTZJEIGNJAL-WQDJSCAQSA-N
XLogP1.38
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide (CID 172668874) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide is Cc1ccn2nc(C(=O)N[C@H]3C[C@H]4CN(Cc5nccn5C)C[C@H]4C[C@@H]3O)cc2c1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is BXXGTZJEIGNJAL-WQDJSCAQSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14-3-5-28-17(7-14)10-19(25-28)22(30)24-18-8-15-11-27(12-16(15)9-20(18)29)13-21-23-4-6-26(21)2/h3-7,10,15-16,18,20,29H,8-9,11-13H2,1-2H3,(H,24,30)/t15-,16+,18-,20-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-5-methylpyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 172668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).