methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

C29H31N3O5S — CID 135124177

IUPACmethyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C29H31N3O5S/c1-5-24-18-32(38(34,35)27-7-6-12-31-29(27)37-24)17-23-14-22(10-8-19(23)2)26(15-28(33)36-4)25-11-9-21(16-30)13-20(25)3/h6-14,24,26H,5,15,17-18H2,1-4H3/t24-,26?/m1/s1
InChIKeyRJICBRHFTQOAOC-RMVMEJTISA-N
MW533.65 g/mol
LogP4.63
Rot. Bonds7

About methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (PubChem CID 135124177) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
PubChem CID135124177
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC Namemethyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C29H31N3O5S/c1-5-24-18-32(38(34,35)27-7-6-12-31-29(27)37-24)17-23-14-22(10-8-19(23)2)26(15-28(33)36-4)25-11-9-21(16-30)13-20(25)3/h6-14,24,26H,5,15,17-18H2,1-4H3/t24-,26?/m1/s1
InChIKeyRJICBRHFTQOAOC-RMVMEJTISA-N
XLogP4.63
TPSA109.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate 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 225
CID 118188834
US10144731, Example 230
CID 122653388
US10144731, Example 84
CID 122653429
US10144731, Example 151
CID 122660638
3-[4-cyano-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]phenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]propanoic acid
CID 146413372
2-[2-[2-[2-(3-Cyclopropyl-5-sulfamoylphenyl)ethoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid
CID 156094747
2-[4-Fluoro-2-[2-[2-(4-fluoro-3-sulfamoylphenyl)ethoxy]-4-pyridinyl]-6-propan-2-ylphenyl]acetic acid
CID 156094790
2-[4-Fluoro-2-propan-2-yl-6-[2-[3-[(3-sulfamoyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]phenyl]acetic acid
CID 156107025
13-Fluoro-4-methyl-11,11-dioxo-6-propan-2-yl-19-oxa-11lambda6-thia-10,21-diazatetracyclo[18.3.1.112,16.02,7]pentacosa-1(24),2(7),3,5,12,14,16(25),20,22-nonaen-9-one
CID 167605142

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The IUPAC name of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (CID 135124177) is methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The canonical SMILES for methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is CC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc(C#N)cc3C)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
The InChIKey is RJICBRHFTQOAOC-RMVMEJTISA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-5-24-18-32(38(34,35)27-7-6-12-31-29(27)37-24)17-23-14-22(10-8-19(23)2)26(15-28(33)36-4)25-11-9-21(16-30)13-20(25)3/h6-14,24,26H,5,15,17-18H2,1-4H3/t24-,26?/m1/s1.
What are the key properties of methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?
methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate has a molecular weight of 533.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 135124177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).