3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C25H34N2O6S — CID 146405199

IUPAC3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cnc2c(c1)S(O)(O)N(Cc1cc(CC(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2
InChIInChI=1S/C25H34N2O6S/c1-17-11-21-22(26-14-17)33-25(7-9-32-10-8-25)16-27(34(21,30)31)15-20-12-19(6-5-18(20)2)13-24(3,4)23(28)29/h5-6,11-12,14,30-31H,7-10,13,15-16H2,1-4H3,(H,28,29)
InChIKeyYIKMQDCYNVXISC-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.82
Rot. Bonds5

About 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 146405199) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID146405199
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1cnc2c(c1)S(O)(O)N(Cc1cc(CC(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2
InChIInChI=1S/C25H34N2O6S/c1-17-11-21-22(26-14-17)33-25(7-9-32-10-8-25)16-27(34(21,30)31)15-20-12-19(6-5-18(20)2)13-24(3,4)23(28)29/h5-6,11-12,14,30-31H,7-10,13,15-16H2,1-4H3,(H,28,29)
InChIKeyYIKMQDCYNVXISC-UHFFFAOYSA-N
XLogP4.82
TPSA112.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

US10144731, Example 81
CID 118170726
US10144731, Example 169
CID 118170785
US10144731, Example 230
CID 122653388
US10144731, Example 84
CID 122653429
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-[2-[2-[3-[(3-Aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid
CID 156641059
(3S)-3-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-2,2-dimethylpropanoic acid
CID 164933799
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
3-[3-[(1,1-Dihydroxy-4-methyl-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid
CID 118170134
ethyl 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)propanoate
CID 118170191
Ethyl 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)propanoate
CID 118170193

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 146405199) is 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1cnc2c(c1)S(O)(O)N(Cc1cc(CC(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2.
What is the InChIKey of 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is YIKMQDCYNVXISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-17-11-21-22(26-14-17)33-25(7-9-32-10-8-25)16-27(34(21,30)31)15-20-12-19(6-5-18(20)2)13-24(3,4)23(28)29/h5-6,11-12,14,30-31H,7-10,13,15-16H2,1-4H3,(H,28,29).
What are the key properties of 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 490.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dihydroxy-8-methylspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146405199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).