[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate

C29H33N7O3 — CID 135857282

IUPAC[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccc(N3CCCCC3=O)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C29H33N7O3/c1-4-35(5-2)29(38)39-27-25(18-9-11-21(12-10-18)36-13-7-6-8-24(36)37)33-34(3)26(27)28-31-22-14-19-16-30-17-20(19)15-23(22)32-28/h9-12,14-15,30H,4-8,13,16-17H2,1-3H3,(H,31,32)
InChIKeyQLUOYKOACAEBDZ-UHFFFAOYSA-N
MW527.63 g/mol
LogP4.59
Rot. Bonds6

About [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate

[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate (PubChem CID 135857282) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
PubChem CID135857282
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2ccc(N3CCCCC3=O)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3
InChIInChI=1S/C29H33N7O3/c1-4-35(5-2)29(38)39-27-25(18-9-11-21(12-10-18)36-13-7-6-8-24(36)37)33-34(3)26(27)28-31-22-14-19-16-30-17-20(19)15-23(22)32-28/h9-12,14-15,30H,4-8,13,16-17H2,1-3H3,(H,31,32)
InChIKeyQLUOYKOACAEBDZ-UHFFFAOYSA-N
XLogP4.59
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate?
The IUPAC name of [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate (CID 135857282) is [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(-c2ccc(N3CCCCC3=O)cc2)nn(C)c1-c1nc2cc3c(cc2[nH]1)CNC3.
What is the InChIKey of [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate?
The InChIKey is QLUOYKOACAEBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-4-35(5-2)29(38)39-27-25(18-9-11-21(12-10-18)36-13-7-6-8-24(36)37)33-34(3)26(27)28-31-22-14-19-16-30-17-20(19)15-23(22)32-28/h9-12,14-15,30H,4-8,13,16-17H2,1-3H3,(H,31,32).
What are the key properties of [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate?
[1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate has a molecular weight of 527.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-[4-(2-oxopiperidin-1-yl)phenyl]-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 135857282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).