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

C27H33N9O — CID 138961921

IUPAC2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCc1cn(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C(C)(C)C)c6)CC54)nc23)cn1
InChIInChI=1S/C27H33N9O/c1-15-13-36(14-30-15)22-7-5-6-19-24(22)33-25(32-19)23-18-9-20(29-12-21(18)34-35-23)16-8-17(11-28-10-16)31-26(37)27(2,3)4/h5-8,10-11,13-14,18,20-21,23,29,34-35H,9,12H2,1-4H3,(H,31,37)(H,32,33)
InChIKeyPRKZTHMZSHGPQG-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.30
Rot. Bonds4

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

2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 138961921) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
PubChem CID138961921
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCc1cn(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C(C)(C)C)c6)CC54)nc23)cn1
InChIInChI=1S/C27H33N9O/c1-15-13-36(14-30-15)22-7-5-6-19-24(22)33-25(32-19)23-18-9-20(29-12-21(18)34-35-23)16-8-17(11-28-10-16)31-26(37)27(2,3)4/h5-8,10-11,13-14,18,20-21,23,29,34-35H,9,12H2,1-4H3,(H,31,37)(H,32,33)
InChIKeyPRKZTHMZSHGPQG-UHFFFAOYSA-N
XLogP3.30
TPSA124.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (CID 138961921) is 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is Cc1cn(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C(C)(C)C)c6)CC54)nc23)cn1.
What is the InChIKey of 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The InChIKey is PRKZTHMZSHGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-15-13-36(14-30-15)22-7-5-6-19-24(22)33-25(32-19)23-18-9-20(29-12-21(18)34-35-23)16-8-17(11-28-10-16)31-26(37)27(2,3)4/h5-8,10-11,13-14,18,20-21,23,29,34-35H,9,12H2,1-4H3,(H,31,37)(H,32,33).
What are the key properties of 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 499.62 g/mol, XLogP of 3.30, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138961921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).