N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C26H27N7O — CID 138961930

IUPACN-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(C2CC3C(CN2)NNC3c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H27N7O/c34-24(10-16-6-2-1-3-7-16)29-18-11-17(13-27-14-18)22-12-19-23(15-28-22)32-33-25(19)26-30-20-8-4-5-9-21(20)31-26/h1-9,11,13-14,19,22-23,25,28,32-33H,10,12,15H2,(H,29,34)(H,30,31)
InChIKeyRHUZHKAHHJGFPP-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.01
Rot. Bonds5

About N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 138961930) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID138961930
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC NameN-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cncc(C2CC3C(CN2)NNC3c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H27N7O/c34-24(10-16-6-2-1-3-7-16)29-18-11-17(13-27-14-18)22-12-19-23(15-28-22)32-33-25(19)26-30-20-8-4-5-9-21(20)31-26/h1-9,11,13-14,19,22-23,25,28,32-33H,10,12,15H2,(H,29,34)(H,30,31)
InChIKeyRHUZHKAHHJGFPP-UHFFFAOYSA-N
XLogP3.01
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 138961930) is N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(C2CC3C(CN2)NNC3c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is RHUZHKAHHJGFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c34-24(10-16-6-2-1-3-7-16)29-18-11-17(13-27-14-18)22-12-19-23(15-28-22)32-33-25(19)26-30-20-8-4-5-9-21(20)31-26/h1-9,11,13-14,19,22-23,25,28,32-33H,10,12,15H2,(H,29,34)(H,30,31).
What are the key properties of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 453.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 138961930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).