3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one

C31H37ClN6O3 — CID 22293626

IUPAC3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)C1
InChIInChI=1S/C31H37ClN6O3/c1-19-4-7-29-27(14-19)33-31(41)38(29)23-8-11-35(12-9-23)16-24(40)17-37-28-10-13-36(21(3)39)18-25(28)30(34-37)22-5-6-26(32)20(2)15-22/h4-7,14-15,23-24,40H,8-13,16-18H2,1-3H3,(H,33,41)
InChIKeyZTHGWVXYACTZKO-UHFFFAOYSA-N
MW577.13 g/mol
LogP4.07
Rot. Bonds6

About 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one

3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one (PubChem CID 22293626) has the molecular formula C31H37ClN6O3 and a molecular weight of 577.13 g/mol. Its IUPAC name is 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
PubChem CID22293626
Molecular FormulaC31H37ClN6O3
Molecular Weight577.13 g/mol
Exact Mass576.26
IUPAC Name3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)C1
InChIInChI=1S/C31H37ClN6O3/c1-19-4-7-29-27(14-19)33-31(41)38(29)23-8-11-35(12-9-23)16-24(40)17-37-28-10-13-36(21(3)39)18-25(28)30(34-37)22-5-6-26(32)20(2)15-22/h4-7,14-15,23-24,40H,8-13,16-18H2,1-3H3,(H,33,41)
InChIKeyZTHGWVXYACTZKO-UHFFFAOYSA-N
XLogP4.07
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.13
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one (CID 22293626) is 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one is CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2CC(O)CN2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)C1.
What is the InChIKey of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
The InChIKey is ZTHGWVXYACTZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O3/c1-19-4-7-29-27(14-19)33-31(41)38(29)23-8-11-35(12-9-23)16-24(40)17-37-28-10-13-36(21(3)39)18-25(28)30(34-37)22-5-6-26(32)20(2)15-22/h4-7,14-15,23-24,40H,8-13,16-18H2,1-3H3,(H,33,41).
What are the key properties of 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one?
3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one has a molecular weight of 577.13 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 22293626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).