(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C28H41N5O7S2 — CID 90384895

About (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 90384895) has the molecular formula C28H41N5O7S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 90384895
• Molecular Formula: C28H41N5O7S2
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.24
• IUPAC Name: (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: CC(C)n1c(=O)c(OC(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCS(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc2ccccc21
• InChI: InChI=1S/C28H41N5O7S2/c1-20(2)33-25-8-5-4-7-21(25)17-26(27(33)34)40-28(35)29-22-18-23-9-10-24(19-22)32(23)11-6-16-42(38,39)31-14-12-30(13-15-31)41(3,36)37/h4-5,7-8,17,20,22-24H,6,9-16,18-19H2,1-3H3,(H,29,35)/t22?,23-,24+
• InChIKey: LNXGYUCUTOTRQJ-CWAQXLGLSA-N
• XLogP: 1.96
• TPSA: 138.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 90384895) is (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)n1c(=O)c(OC(=O)NC2C[C@H]3CC[C@@H](C2)N3CCCS(=O)(=O)N2CCN(S(C)(=O)=O)CC2)cc2ccccc21.

What is the InChIKey of (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is LNXGYUCUTOTRQJ-CWAQXLGLSA-N. The full InChI is InChI=1S/C28H41N5O7S2/c1-20(2)33-25-8-5-4-7-21(25)17-26(27(33)34)40-28(35)29-22-18-23-9-10-24(19-22)32(23)11-6-16-42(38,39)31-14-12-30(13-15-31)41(3,36)37/h4-5,7-8,17,20,22-24H,6,9-16,18-19H2,1-3H3,(H,29,35)/t22?,23-,24+.

What are the key properties of (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

(2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 623.80 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1-propan-2-ylquinolin-3-yl) N-[(1R,5S)-8-[3-(4-methylsulfonylpiperazin-1-yl)sulfonylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 90384895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).