3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C32H35N5O6S — CID 146399414

IUPAC3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccn3c(C4CC4)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C32H35N5O6S/c1-19-7-8-22(14-23(19)15-36-16-32(17-42-18-32)43-29-25(44(36,40)41)6-5-12-33-29)26(31(3,4)30(38)39)24-11-13-37-27(20(24)2)34-35-28(37)21-9-10-21/h5-8,11-14,21,26H,9-10,15-18H2,1-4H3,(H,38,39)
InChIKeyPTAQRDZLGWTWLA-UHFFFAOYSA-N
MW617.73 g/mol
LogP4.21
Rot. Bonds7

About 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 146399414) has the molecular formula C32H35N5O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID146399414
Molecular FormulaC32H35N5O6S
Molecular Weight617.73 g/mol
Exact Mass617.23
IUPAC Name3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(C(c2ccn3c(C4CC4)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C32H35N5O6S/c1-19-7-8-22(14-23(19)15-36-16-32(17-42-18-32)43-29-25(44(36,40)41)6-5-12-33-29)26(31(3,4)30(38)39)24-11-13-37-27(20(24)2)34-35-28(37)21-9-10-21/h5-8,11-14,21,26H,9-10,15-18H2,1-4H3,(H,38,39)
InChIKeyPTAQRDZLGWTWLA-UHFFFAOYSA-N
XLogP4.21
TPSA136.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 146399414) is 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc(C(c2ccn3c(C4CC4)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is PTAQRDZLGWTWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S/c1-19-7-8-22(14-23(19)15-36-16-32(17-42-18-32)43-29-25(44(36,40)41)6-5-12-33-29)26(31(3,4)30(38)39)24-11-13-37-27(20(24)2)34-35-28(37)21-9-10-21/h5-8,11-14,21,26H,9-10,15-18H2,1-4H3,(H,38,39).
What are the key properties of 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 617.73 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146399414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).