tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate

C22H30N6O2 — CID 175549177

IUPACtert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CN(N3Cc4cn[nH]c4C3)c3ccccc32)CC1
InChIInChI=1S/C22H30N6O2/c1-22(2,3)30-21(29)25-10-8-17(9-11-25)27-15-28(20-7-5-4-6-19(20)27)26-13-16-12-23-24-18(16)14-26/h4-7,12,17H,8-11,13-15H2,1-3H3,(H,23,24)
InChIKeyAVQZCSFUFMRSFD-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 175549177) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID175549177
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Nametert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CN(N3Cc4cn[nH]c4C3)c3ccccc32)CC1
InChIInChI=1S/C22H30N6O2/c1-22(2,3)30-21(29)25-10-8-17(9-11-25)27-15-28(20-7-5-4-6-19(20)27)26-13-16-12-23-24-18(16)14-26/h4-7,12,17H,8-11,13-15H2,1-3H3,(H,23,24)
InChIKeyAVQZCSFUFMRSFD-UHFFFAOYSA-N
XLogP3.32
TPSA67.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-oxo-3H-indol-1-yl)piperidine-1-carboxylate
CID 67472855
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 4-(2-hydroxy-2,3-dihydrobenzimidazol-1-yl)piperidine-1-carboxylate
CID 126544996
tert-butyl 4-(5-oxo-1H-pyrazol-2-yl)piperidine-1-carboxylate
CID 164914870
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
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tert-butyl 1,4-dihydropyrazolo[4,5-c]quinoline-5-carboxylate
CID 11380239
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638
tert-butyl 4-(1H-pyrazolo[4,3-c]pyridin-6-yl)piperidine-1-carboxylate
CID 168797532
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(1-benzyl-2-oxo-4H-pyrido[3,2-d]pyrimidin-3-yl)piperidine-1-carboxylate
CID 155667424
tert-butyl 4-(3-hydroxy-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800319

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate (CID 175549177) is tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CN(N3Cc4cn[nH]c4C3)c3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AVQZCSFUFMRSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-22(2,3)30-21(29)25-10-8-17(9-11-25)27-15-28(20-7-5-4-6-19(20)27)26-13-16-12-23-24-18(16)14-26/h4-7,12,17H,8-11,13-15H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2H-benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).