methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate

C25H28N2O5S — CID 118170369

IUPACmethyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)CC(c1ccncc1)c1ccc(C)c(CN2CCOc3ccccc3S2(O)O)c1
InChIInChI=1S/C25H28N2O5S/c1-18-7-8-20(22(16-25(28)31-2)19-9-11-26-12-10-19)15-21(18)17-27-13-14-32-23-5-3-4-6-24(23)33(27,29)30/h3-12,15,22,29-30H,13-14,16-17H2,1-2H3
InChIKeyYGDQDMIJQUYXRT-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.00
Rot. Bonds6

About methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate

methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate (PubChem CID 118170369) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate
PubChem CID118170369
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Namemethyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)CC(c1ccncc1)c1ccc(C)c(CN2CCOc3ccccc3S2(O)O)c1
InChIInChI=1S/C25H28N2O5S/c1-18-7-8-20(22(16-25(28)31-2)19-9-11-26-12-10-19)15-21(18)17-27-13-14-32-23-5-3-4-6-24(23)33(27,29)30/h3-12,15,22,29-30H,13-14,16-17H2,1-2H3
InChIKeyYGDQDMIJQUYXRT-UHFFFAOYSA-N
XLogP5.00
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate with MolForge

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Related Compounds

US10144731, Example 161
CID 118169812
US10144731, Example 81
CID 118170726
US10144731, Example 169
CID 118170785
US10144731, Example 230
CID 122653388
US10144731, Example 84
CID 122653429
2-[4-Fluoro-2-[2-[2-(4-fluoro-3-sulfinamoylphenyl)ethoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 156107018
2-[2-[2-[2-(3-Aminosulfanyl-4-fluorophenyl)ethoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid
CID 156107075
3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
CID 118169816
3-[3-[(1,1-Dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
CID 118169817
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)-2-methylpentanoate
CID 118169881
ethyl 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoate
CID 118169914
ethyl 3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoate
CID 118170115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate (CID 118170369) is methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate is COC(=O)CC(c1ccncc1)c1ccc(C)c(CN2CCOc3ccccc3S2(O)O)c1.
What is the InChIKey of methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate?
The InChIKey is YGDQDMIJQUYXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-18-7-8-20(22(16-25(28)31-2)19-9-11-26-12-10-19)15-21(18)17-27-13-14-32-23-5-3-4-6-24(23)33(27,29)30/h3-12,15,22,29-30H,13-14,16-17H2,1-2H3.
What are the key properties of methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate?
methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate has a molecular weight of 468.58 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 118170369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).