methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C29H40N4O5 — CID 118075996

About methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075996) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 118075996
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N1c2ccc(-c3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)[nH]3)c(OC3CCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H40N4O5/c1-18-9-10-22-24(33(18)28(35)36-5)12-11-21(25(22)37-20-7-6-8-20)23-17-30-26(31-23)19-13-15-32(16-14-19)27(34)38-29(2,3)4/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,30,31)/t18-/m0/s1
• InChIKey: QETTXDKXGAPERF-SFHVURJKSA-N
• XLogP: 6.03
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075996) is methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnc(C4CCN(C(=O)OC(C)(C)C)CC4)[nH]3)c(OC3CCC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is QETTXDKXGAPERF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18-9-10-22-24(33(18)28(35)36-5)12-11-21(25(22)37-20-7-6-8-20)23-17-30-26(31-23)19-13-15-32(16-14-19)27(34)38-29(2,3)4/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,30,31)/t18-/m0/s1.

What are the key properties of methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-cyclobutyloxy-2-methyl-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-imidazol-5-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).