[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate

C31H35BrN6O3 — CID 69478098

IUPAC[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate
SMILESCC(=O)Oc1nc2ccccc2n1C1CCN(CCCn2nc(-c3ccc(Br)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C31H35BrN6O3/c1-21(39)36-19-14-28-26(20-36)30(23-8-10-24(32)11-9-23)34-37(28)16-5-15-35-17-12-25(13-18-35)38-29-7-4-3-6-27(29)33-31(38)41-22(2)40/h3-4,6-11,25H,5,12-20H2,1-2H3
InChIKeyQLCCUYZTTIBFIL-UHFFFAOYSA-N
MW619.56 g/mol
LogP5.22
Rot. Bonds7

About [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate

[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate (PubChem CID 69478098) has the molecular formula C31H35BrN6O3 and a molecular weight of 619.56 g/mol. Its IUPAC name is [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate.

Molecular Properties

Compound Name[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate
PubChem CID69478098
Molecular FormulaC31H35BrN6O3
Molecular Weight619.56 g/mol
Exact Mass618.20
IUPAC Name[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate
SMILESCC(=O)Oc1nc2ccccc2n1C1CCN(CCCn2nc(-c3ccc(Br)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C31H35BrN6O3/c1-21(39)36-19-14-28-26(20-36)30(23-8-10-24(32)11-9-23)34-37(28)16-5-15-35-17-12-25(13-18-35)38-29-7-4-3-6-27(29)33-31(38)41-22(2)40/h3-4,6-11,25H,5,12-20H2,1-2H3
InChIKeyQLCCUYZTTIBFIL-UHFFFAOYSA-N
XLogP5.22
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate?
The IUPAC name of [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate (CID 69478098) is [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate.
What is the SMILES notation for [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate?
The canonical SMILES for [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate is CC(=O)Oc1nc2ccccc2n1C1CCN(CCCn2nc(-c3ccc(Br)cc3)c3c2CCN(C(C)=O)C3)CC1.
What is the InChIKey of [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate?
The InChIKey is QLCCUYZTTIBFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN6O3/c1-21(39)36-19-14-28-26(20-36)30(23-8-10-24(32)11-9-23)34-37(28)16-5-15-35-17-12-25(13-18-35)38-29-7-4-3-6-27(29)33-31(38)41-22(2)40/h3-4,6-11,25H,5,12-20H2,1-2H3.
What are the key properties of [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate?
[1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate has a molecular weight of 619.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[3-[5-acetyl-3-(4-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]benzimidazol-2-yl] acetate is sourced from PubChem (CID 69478098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).