methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C42H57N7O5S — CID 146372422

About methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 146372422) has the molecular formula C42H57N7O5S and a molecular weight of 772.03 g/mol. Its IUPAC name is methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• PubChem CID: 146372422
• Molecular Formula: C42H57N7O5S
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.41
• IUPAC Name: methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
• SMILES: COC(=O)C(C)(C)C(c1ccc(C)c(CN2CC3(CC3)Oc3nc(N[C@@H](C)CN4CCCCC4)c(C)cc3S2(O)O)c1)c1ccc2c(nnn2C2CC2)c1C
• InChI: InChI=1S/C42H57N7O5S/c1-26-11-12-30(36(41(5,6)40(50)53-7)33-15-16-34-37(29(33)4)45-46-49(34)32-13-14-32)22-31(26)24-48-25-42(17-18-42)54-39-35(55(48,51)52)21-27(2)38(44-39)43-28(3)23-47-19-9-8-10-20-47/h11-12,15-16,21-22,28,32,36,51-52H,8-10,13-14,17-20,23-25H2,1-7H3,(H,43,44)/t28-,36?/m0/s1
• InChIKey: GWPWDDYUMYWCAM-IKAFLCQNSA-N
• XLogP: 8.16
• TPSA: 138.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The IUPAC name of methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 146372422) is methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

What is the SMILES notation for methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The canonical SMILES for methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(C)c(CN2CC3(CC3)Oc3nc(N[C@@H](C)CN4CCCCC4)c(C)cc3S2(O)O)c1)c1ccc2c(nnn2C2CC2)c1C.

What is the InChIKey of methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

The InChIKey is GWPWDDYUMYWCAM-IKAFLCQNSA-N. The full InChI is InChI=1S/C42H57N7O5S/c1-26-11-12-30(36(41(5,6)40(50)53-7)33-15-16-34-37(29(33)4)45-46-49(34)32-13-14-32)22-31(26)24-48-25-42(17-18-42)54-39-35(55(48,51)52)21-27(2)38(44-39)43-28(3)23-47-19-9-8-10-20-47/h11-12,15-16,21-22,28,32,36,51-52H,8-10,13-14,17-20,23-25H2,1-7H3,(H,43,44)/t28-,36?/m0/s1.

What are the key properties of methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?

methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 772.03 g/mol, XLogP of 8.16, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[3-[[1,1-dihydroxy-8-methyl-7-[[(2S)-1-piperidin-1-ylpropan-2-yl]amino]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146372422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).