tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate

C25H35N3O5 — CID 166420442

About tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 166420442) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate
• PubChem CID: 166420442
• Molecular Formula: C25H35N3O5
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.26
• IUPAC Name: tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate
• SMILES: C=CC(=O)N1CCCc2cc(C(=O)NCC3(CO)CCN(C(=O)OC(C)(C)C)CC3)ccc21
• InChI: InChI=1S/C25H35N3O5/c1-5-21(30)28-12-6-7-18-15-19(8-9-20(18)28)22(31)26-16-25(17-29)10-13-27(14-11-25)23(32)33-24(2,3)4/h5,8-9,15,29H,1,6-7,10-14,16-17H2,2-4H3,(H,26,31)
• InChIKey: YMMIXOUPZPFYTB-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 166420442) is tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate is C=CC(=O)N1CCCc2cc(C(=O)NCC3(CO)CCN(C(=O)OC(C)(C)C)CC3)ccc21.

What is the InChIKey of tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate?

The InChIKey is YMMIXOUPZPFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-5-21(30)28-12-6-7-18-15-19(8-9-20(18)28)22(31)26-16-25(17-29)10-13-27(14-11-25)23(32)33-24(2,3)4/h5,8-9,15,29H,1,6-7,10-14,16-17H2,2-4H3,(H,26,31).

What are the key properties of tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166420442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).