(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

C39H50N6O7S — CID 160595891

IUPAC(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
SMILESCc1ccc([C@@H](c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C39H50N6O7S/c1-25-9-10-29(33(38(5,6)37(46)47)31-11-16-45-28(4)41-42-34(45)27(31)3)22-30(25)23-44-24-39(12-18-50-19-13-39)52-36-32(53(44,48)49)21-26(2)35(40-36)51-20-17-43-14-7-8-15-43/h9-11,16,21-22,33H,7-8,12-15,17-20,23-24H2,1-6H3,(H,46,47)/t33-/m0/s1
InChIKeyRDPXWRVOTWQQEF-XIFFEERXSA-N
MW746.93 g/mol
LogP5.21
Rot. Bonds10

About (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

(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 (PubChem CID 160595891) has the molecular formula C39H50N6O7S and a molecular weight of 746.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160595891
Molecular FormulaC39H50N6O7S
Molecular Weight746.93 g/mol
Exact Mass746.35
IUPAC Name(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
SMILESCc1ccc([C@@H](c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C39H50N6O7S/c1-25-9-10-29(33(38(5,6)37(46)47)31-11-16-45-28(4)41-42-34(45)27(31)3)22-30(25)23-44-24-39(12-18-50-19-13-39)52-36-32(53(44,48)49)21-26(2)35(40-36)51-20-17-43-14-7-8-15-43/h9-11,16,21-22,33H,7-8,12-15,17-20,23-24H2,1-6H3,(H,46,47)/t33-/m0/s1
InChIKeyRDPXWRVOTWQQEF-XIFFEERXSA-N
XLogP5.21
TPSA148.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@H](c2ccn3c(C)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCCC3)c(C)cc2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is RDPXWRVOTWQQEF-XIFFEERXSA-N. The full InChI is InChI=1S/C39H50N6O7S/c1-25-9-10-29(33(38(5,6)37(46)47)31-11-16-45-28(4)41-42-34(45)27(31)3)22-30(25)23-44-24-39(12-18-50-19-13-39)52-36-32(53(44,48)49)21-26(2)35(40-36)51-20-17-43-14-7-8-15-43/h9-11,16,21-22,33H,7-8,12-15,17-20,23-24H2,1-6H3,(H,46,47)/t33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 746.93 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160595891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).