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

C27H31N3O6S — CID 122653441

IUPACethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1)c1ccn(C)c(=O)c1
InChIInChI=1S/C27H31N3O6S/c1-5-35-26(32)15-23(21-10-12-29(4)25(31)14-21)20-9-8-18(2)22(13-20)17-30-16-19(3)36-27-24(37(30,33)34)7-6-11-28-27/h6-14,19,23H,5,15-17H2,1-4H3/t19-,23?/m1/s1
InChIKeySJYKIRRXTHXTFU-HWYAHNCWSA-N
MW525.63 g/mol
LogP3.15
Rot. Bonds7

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

ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate (PubChem CID 122653441) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
PubChem CID122653441
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Nameethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1)c1ccn(C)c(=O)c1
InChIInChI=1S/C27H31N3O6S/c1-5-35-26(32)15-23(21-10-12-29(4)25(31)14-21)20-9-8-18(2)22(13-20)17-30-16-19(3)36-27-24(37(30,33)34)7-6-11-28-27/h6-14,19,23H,5,15-17H2,1-4H3/t19-,23?/m1/s1
InChIKeySJYKIRRXTHXTFU-HWYAHNCWSA-N
XLogP3.15
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate with MolForge

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Launch Full Analysis

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
4-Benzyl-2-(cyclopropylmethyl)-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 118738469
Sdccgsbi-0662816.P001
CID 134788176
3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146412961
2-[4-Fluoro-2-propan-2-yl-6-[2-[3-[(3-sulfamoyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]phenyl]acetic acid
CID 156107025
4-Fluoro-11,11-dioxo-6-propan-2-yl-18,22-dioxa-11lambda6-thia-10,16,24-triazatetracyclo[21.3.1.02,7.012,17]heptacosa-1(27),2(7),3,5,12(17),13,15,23,25-nonaen-9-one
CID 156107119

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate (CID 122653441) is ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@@H](C)Oc3ncccc3S2(=O)=O)c1)c1ccn(C)c(=O)c1.
What is the InChIKey of ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?
The InChIKey is SJYKIRRXTHXTFU-HWYAHNCWSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-5-35-26(32)15-23(21-10-12-29(4)25(31)14-21)20-9-8-18(2)22(13-20)17-30-16-19(3)36-27-24(37(30,33)34)7-6-11-28-27/h6-14,19,23H,5,15-17H2,1-4H3/t19-,23?/m1/s1.
What are the key properties of ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate?
ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate has a molecular weight of 525.63 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoate is sourced from PubChem (CID 122653441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).