methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C25H28N4O4 — CID 138607820

About methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 138607820) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 138607820
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(C(N)O)cc3)c2CC[C@@H]1C
• InChI: InChI=1S/C25H28N4O4/c1-15-3-10-21-22(29(15)25(31)32-2)12-11-20(17-13-27-28(14-17)18-6-7-18)23(21)33-19-8-4-16(5-9-19)24(26)30/h4-5,8-9,11-15,18,24,30H,3,6-7,10,26H2,1-2H3/t15-,24?/m0/s1
• InChIKey: JUFHJCLCHQWGBP-FZADBTJQSA-N
• XLogP: 4.53
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 138607820) is methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(C(N)O)cc3)c2CC[C@@H]1C.

What is the InChIKey of methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is JUFHJCLCHQWGBP-FZADBTJQSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15-3-10-21-22(29(15)25(31)32-2)12-11-20(17-13-27-28(14-17)18-6-7-18)23(21)33-19-8-4-16(5-9-19)24(26)30/h4-5,8-9,11-15,18,24,30H,3,6-7,10,26H2,1-2H3/t15-,24?/m0/s1.

What are the key properties of methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?

methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 138607820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).