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

C30H36BrN5O4S — CID 10233142

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

4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one (PubChem CID 10233142) has the molecular formula C30H36BrN5O4S and a molecular weight of 642.62 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]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one
• PubChem CID: 10233142
• Molecular Formula: C30H36BrN5O4S
• Molecular Weight: 642.62 g/mol
• Exact Mass: 641.17
• IUPAC Name: 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one
• SMILES: Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2
• InChI: InChI=1S/C30H36BrN5O4S/c1-21-5-3-6-27-30(21)36(28(37)20-40-27)24-11-16-33(17-12-24)14-4-15-35-26-13-18-34(41(2,38)39)19-25(26)29(32-35)22-7-9-23(31)10-8-22/h3,5-10,24H,4,11-20H2,1-2H3
• InChIKey: QQNJSLZFYGMUKV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 87.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]propyl]piperidin-4-yl]-5-methyl-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]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one (CID 10233142) is 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-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]propyl]piperidin-4-yl]-5-methyl-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]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one is Cc1cccc2c1N(C1CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)C(=O)CO2.

What is the InChIKey of 4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one?

The InChIKey is QQNJSLZFYGMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN5O4S/c1-21-5-3-6-27-30(21)36(28(37)20-40-27)24-11-16-33(17-12-24)14-4-15-35-26-13-18-34(41(2,38)39)19-25(26)29(32-35)22-7-9-23(31)10-8-22/h3,5-10,24H,4,11-20H2,1-2H3.

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]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one?

4-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one has a molecular weight of 642.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]propyl]piperidin-4-yl]-5-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10233142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).