[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate

C28H36N2O5S — CID 91254308

IUPAC[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate
SMILESCCCC(=O)OC1(c2ccc(OCc3cc(C)nc4ccccc34)cc2)CN(C(C)C)CCS1(O)O
InChIInChI=1S/C28H36N2O5S/c1-5-8-27(31)35-28(19-30(20(2)3)15-16-36(28,32)33)23-11-13-24(14-12-23)34-18-22-17-21(4)29-26-10-7-6-9-25(22)26/h6-7,9-14,17,20,32-33H,5,8,15-16,18-19H2,1-4H3
InChIKeyRGIYYPHDVSGMHC-UHFFFAOYSA-N
MW512.67 g/mol
LogP6.09
Rot. Bonds8

About [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate

[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate (PubChem CID 91254308) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate.

Molecular Properties

Compound Name[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate
PubChem CID91254308
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate
SMILESCCCC(=O)OC1(c2ccc(OCc3cc(C)nc4ccccc34)cc2)CN(C(C)C)CCS1(O)O
InChIInChI=1S/C28H36N2O5S/c1-5-8-27(31)35-28(19-30(20(2)3)15-16-36(28,32)33)23-11-13-24(14-12-23)34-18-22-17-21(4)29-26-10-7-6-9-25(22)26/h6-7,9-14,17,20,32-33H,5,8,15-16,18-19H2,1-4H3
InChIKeyRGIYYPHDVSGMHC-UHFFFAOYSA-N
XLogP6.09
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate?
The IUPAC name of [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate (CID 91254308) is [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate.
What is the SMILES notation for [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate?
The canonical SMILES for [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate is CCCC(=O)OC1(c2ccc(OCc3cc(C)nc4ccccc34)cc2)CN(C(C)C)CCS1(O)O.
What is the InChIKey of [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate?
The InChIKey is RGIYYPHDVSGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-5-8-27(31)35-28(19-30(20(2)3)15-16-36(28,32)33)23-11-13-24(14-12-23)34-18-22-17-21(4)29-26-10-7-6-9-25(22)26/h6-7,9-14,17,20,32-33H,5,8,15-16,18-19H2,1-4H3.
What are the key properties of [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate?
[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate has a molecular weight of 512.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate is sourced from PubChem (CID 91254308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).