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

C29H33BrClN5O5S — CID 22293870

IUPAC4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIInChI=1S/C29H33BrClN5O5S/c1-42(39,40)34-13-10-25-24(17-34)29(19-2-4-20(30)5-3-19)32-35(25)16-23(37)15-33-11-8-22(9-12-33)36-26-14-21(31)6-7-27(26)41-18-28(36)38/h2-7,14,22-23,37H,8-13,15-18H2,1H3
InChIKeySKERAAMRWSRRMF-UHFFFAOYSA-N
MW679.04 g/mol
LogP3.53
Rot. Bonds7

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

4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 22293870) has the molecular formula C29H33BrClN5O5S and a molecular weight of 679.04 g/mol. Its IUPAC name is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID22293870
Molecular FormulaC29H33BrClN5O5S
Molecular Weight679.04 g/mol
Exact Mass677.11
IUPAC Name4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1
InChIInChI=1S/C29H33BrClN5O5S/c1-42(39,40)34-13-10-25-24(17-34)29(19-2-4-20(30)5-3-19)32-35(25)16-23(37)15-33-11-8-22(9-12-33)36-26-14-21(31)6-7-27(26)41-18-28(36)38/h2-7,14,22-23,37H,8-13,15-18H2,1H3
InChIKeySKERAAMRWSRRMF-UHFFFAOYSA-N
XLogP3.53
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.04
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one (CID 22293870) is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one is CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccc(Cl)cc43)CC2)C1.
What is the InChIKey of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is SKERAAMRWSRRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrClN5O5S/c1-42(39,40)34-13-10-25-24(17-34)29(19-2-4-20(30)5-3-19)32-35(25)16-23(37)15-33-11-8-22(9-12-33)36-26-14-21(31)6-7-27(26)41-18-28(36)38/h2-7,14,22-23,37H,8-13,15-18H2,1H3.
What are the key properties of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one?
4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 679.04 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 22293870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).