3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid

C26H34N4O6S — CID 175983712

IUPAC3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
SMILESCc1cnc(CCC(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C26H34N4O6S/c1-18-13-22-25(28-24(18)35-12-11-29-9-3-4-10-29)36-26(7-8-26)17-30(37(22,33)34)16-20-14-21(5-6-23(31)32)27-15-19(20)2/h13-15H,3-12,16-17H2,1-2H3,(H,31,32)
InChIKeySWJIPMIVCFVYCZ-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.70
Rot. Bonds9

About 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid

3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid (PubChem CID 175983712) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
PubChem CID175983712
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
SMILESCc1cnc(CCC(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C26H34N4O6S/c1-18-13-22-25(28-24(18)35-12-11-29-9-3-4-10-29)36-26(7-8-26)17-30(37(22,33)34)16-20-14-21(5-6-23(31)32)27-15-19(20)2/h13-15H,3-12,16-17H2,1-2H3,(H,31,32)
InChIKeySWJIPMIVCFVYCZ-UHFFFAOYSA-N
XLogP2.70
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]phenyl]propanoic acid
CID 146372207
3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
CID 146399770
(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid
CID 146399771
2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146400026
tert-butyl 3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoate
CID 146372849
(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
CID 160595891
(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399410
(3S)-3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[6-methyl-5-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-3-pyridinyl]propanoic acid
CID 146399839
(3R)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-2,2-dimethyl-3-[4-methyl-3-[[8-methyl-1,1-dioxo-7-(2-piperazin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
CID 167662875
tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[5-methyl-6-[[8-methyl-1,1-dioxo-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoate
CID 153453747
tert-butyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-[[1,1-dihydroxy-8-methyl-7-(2-piperidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
CID 146372391
benzyl (3S)-3-[3-[[7-[2-(4-fluoropiperidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoate
CID 175772569

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid (CID 175983712) is 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid is Cc1cnc(CCC(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O.
What is the InChIKey of 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?
The InChIKey is SWJIPMIVCFVYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-18-13-22-25(28-24(18)35-12-11-29-9-3-4-10-29)36-26(7-8-26)17-30(37(22,33)34)16-20-14-21(5-6-23(31)32)27-15-19(20)2/h13-15H,3-12,16-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid?
3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid has a molecular weight of 530.65 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-[[8-methyl-1,1-dioxo-7-(2-pyrrolidin-1-ylethoxy)spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 175983712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).