5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C27H28N4O6S — CID 45274474

IUPAC5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2ccc(=O)n(C[C@]3(O)CCN(CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C3)c2c1
InChIInChI=1S/C27H28N4O6S/c1-36-19-5-2-17-3-7-25(33)31(22(17)11-19)16-27(35)8-9-29(15-27)12-20-13-30(26(34)37-20)18-4-6-23-21(10-18)28-24(32)14-38-23/h2-7,10-11,20,35H,8-9,12-16H2,1H3,(H,28,32)/t20?,27-/m0/s1
InChIKeyFICFQPGUPULWTJ-OHMHCFLMSA-N
MW536.61 g/mol
LogP2.52
Rot. Bonds6

About 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 45274474) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
PubChem CID45274474
Molecular FormulaC27H28N4O6S
Molecular Weight536.61 g/mol
Exact Mass536.17
IUPAC Name5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
SMILESCOc1ccc2ccc(=O)n(C[C@]3(O)CCN(CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C3)c2c1
InChIInChI=1S/C27H28N4O6S/c1-36-19-5-2-17-3-7-25(33)31(22(17)11-19)16-27(35)8-9-29(15-27)12-20-13-30(26(34)37-20)18-4-6-23-21(10-18)28-24(32)14-38-23/h2-7,10-11,20,35H,8-9,12-16H2,1H3,(H,28,32)/t20?,27-/m0/s1
InChIKeyFICFQPGUPULWTJ-OHMHCFLMSA-N
XLogP2.52
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 45274474) is 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is COc1ccc2ccc(=O)n(C[C@]3(O)CCN(CC4CN(c5ccc6c(c5)NC(=O)CS6)C(=O)O4)C3)c2c1.
What is the InChIKey of 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
The InChIKey is FICFQPGUPULWTJ-OHMHCFLMSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-36-19-5-2-17-3-7-25(33)31(22(17)11-19)16-27(35)8-9-29(15-27)12-20-13-30(26(34)37-20)18-4-6-23-21(10-18)28-24(32)14-38-23/h2-7,10-11,20,35H,8-9,12-16H2,1H3,(H,28,32)/t20?,27-/m0/s1.
What are the key properties of 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?
5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 536.61 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-hydroxy-3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]pyrrolidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 45274474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).