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

C30H28N8O — CID 138961913

IUPACN-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccccn4)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C30H28N8O/c39-30(18-7-2-1-3-8-18)34-20-13-19(15-31-16-20)25-14-22-26(17-33-25)37-38-28(22)29-35-24-11-6-9-21(27(24)36-29)23-10-4-5-12-32-23/h1-13,15-16,22,25-26,28,33,37-38H,14,17H2,(H,34,39)(H,35,36)
InChIKeyIYAANFKBTRPKQS-UHFFFAOYSA-N
MW516.61 g/mol
LogP4.14
Rot. Bonds5

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

N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 138961913) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
PubChem CID138961913
Molecular FormulaC30H28N8O
Molecular Weight516.61 g/mol
Exact Mass516.24
IUPAC NameN-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccccn4)cccc3[nH]2)c1)c1ccccc1
InChIInChI=1S/C30H28N8O/c39-30(18-7-2-1-3-8-18)34-20-13-19(15-31-16-20)25-14-22-26(17-33-25)37-38-28(22)29-35-24-11-6-9-21(27(24)36-29)23-10-4-5-12-32-23/h1-13,15-16,22,25-26,28,33,37-38H,14,17H2,(H,34,39)(H,35,36)
InChIKeyIYAANFKBTRPKQS-UHFFFAOYSA-N
XLogP4.14
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 138961913) is N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccccn4)cccc3[nH]2)c1)c1ccccc1.
What is the InChIKey of N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
The InChIKey is IYAANFKBTRPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c39-30(18-7-2-1-3-8-18)34-20-13-19(15-31-16-20)25-14-22-26(17-33-25)37-38-28(22)29-35-24-11-6-9-21(27(24)36-29)23-10-4-5-12-32-23/h1-13,15-16,22,25-26,28,33,37-38H,14,17H2,(H,34,39)(H,35,36).
What are the key properties of N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 516.61 g/mol, XLogP of 4.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 138961913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).