tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

C29H34N4O6S — CID 50742854

About tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate

tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (PubChem CID 50742854) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
• PubChem CID: 50742854
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
• SMILES: COc1cccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C29H34N4O6S/c1-28(2,3)39-27(35)33-12-10-29(11-13-33)31-25(19-6-5-7-21(16-19)36-4)26(32-29)40-18-24(34)30-20-8-9-22-23(17-20)38-15-14-37-22/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)
• InChIKey: ZCQHEKXARHDDIH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate (CID 50742854) is tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is COc1cccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)N=C2SCC(=O)Nc2ccc3c(c2)OCCO3)c1.

What is the InChIKey of tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

The InChIKey is ZCQHEKXARHDDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-28(2,3)39-27(35)33-12-10-29(11-13-33)31-25(19-6-5-7-21(16-19)36-4)26(32-29)40-18-24(34)30-20-8-9-22-23(17-20)38-15-14-37-22/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34).

What are the key properties of tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate?

tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-2-(3-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate is sourced from PubChem (CID 50742854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).