methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C26H39N3O4 — CID 158473214

About methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 158473214) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 158473214
• Molecular Formula: C26H39N3O4
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.29
• IUPAC Name: methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N1c2ccc(CC3CCC34CCN(C(=O)OC(C)(C)C)CC4)c(N)c2CC[C@@H]1C
• InChI: InChI=1S/C26H39N3O4/c1-17-6-8-20-21(29(17)24(31)32-5)9-7-18(22(20)27)16-19-10-11-26(19)12-14-28(15-13-26)23(30)33-25(2,3)4/h7,9,17,19H,6,8,10-16,27H2,1-5H3/t17-,19?/m0/s1
• InChIKey: XNYLLBWUUJHSKS-KKFHFHRHSA-N
• XLogP: 5.15
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 158473214) is methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(CC3CCC34CCN(C(=O)OC(C)(C)C)CC4)c(N)c2CC[C@@H]1C.

What is the InChIKey of methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is XNYLLBWUUJHSKS-KKFHFHRHSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-17-6-8-20-21(29(17)24(31)32-5)9-7-18(22(20)27)16-19-10-11-26(19)12-14-28(15-13-26)23(30)33-25(2,3)4/h7,9,17,19H,6,8,10-16,27H2,1-5H3/t17-,19?/m0/s1.

What are the key properties of methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-methyl-6-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-3-yl]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 158473214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).