1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C29H34BrN5O5S — CID 22293772

IUPAC1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)C1
InChIInChI=1S/C29H34BrN5O5S/c1-41(38,39)33-15-12-27-25(18-33)28(20-6-8-22(30)9-7-20)31-34(27)17-24(36)16-32-13-10-23(11-14-32)35-26-5-3-2-4-21(26)19-40-29(35)37/h2-9,23-24,36H,10-19H2,1H3
InChIKeyBWPUFYABFXWBBF-UHFFFAOYSA-N
MW644.59 g/mol
LogP3.61
Rot. Bonds7

About 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 22293772) has the molecular formula C29H34BrN5O5S and a molecular weight of 644.59 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID22293772
Molecular FormulaC29H34BrN5O5S
Molecular Weight644.59 g/mol
Exact Mass643.15
IUPAC Name1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)C1
InChIInChI=1S/C29H34BrN5O5S/c1-41(38,39)33-15-12-27-25(18-33)28(20-6-8-22(30)9-7-20)31-34(27)17-24(36)16-32-13-10-23(11-14-32)35-26-5-3-2-4-21(26)19-40-29(35)37/h2-9,23-24,36H,10-19H2,1H3
InChIKeyBWPUFYABFXWBBF-UHFFFAOYSA-N
XLogP3.61
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 22293772) is 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)C1.
What is the InChIKey of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is BWPUFYABFXWBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN5O5S/c1-41(38,39)33-15-12-27-25(18-33)28(20-6-8-22(30)9-7-20)31-34(27)17-24(36)16-32-13-10-23(11-14-32)35-26-5-3-2-4-21(26)19-40-29(35)37/h2-9,23-24,36H,10-19H2,1H3.
What are the key properties of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 644.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 22293772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).