tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate

C25H34F2N4O4 — CID 170573176

About tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate

tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate (PubChem CID 170573176) has the molecular formula C25H34F2N4O4 and a molecular weight of 492.57 g/mol. Its IUPAC name is tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate
• PubChem CID: 170573176
• Molecular Formula: C25H34F2N4O4
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.25
• IUPAC Name: tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate
• SMILES: Cc1cc2cc(NC(=O)OC(C)(C)C)cc(N3CCC(F)(F)CC3)c2nc1N(C=O)OC(C)(C)C
• InChI: InChI=1S/C25H34F2N4O4/c1-16-12-17-13-18(28-22(33)34-23(2,3)4)14-19(30-10-8-25(26,27)9-11-30)20(17)29-21(16)31(15-32)35-24(5,6)7/h12-15H,8-11H2,1-7H3,(H,28,33)
• InChIKey: INQJIXBZMIJMLZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate (CID 170573176) is tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate is Cc1cc2cc(NC(=O)OC(C)(C)C)cc(N3CCC(F)(F)CC3)c2nc1N(C=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate?

The InChIKey is INQJIXBZMIJMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O4/c1-16-12-17-13-18(28-22(33)34-23(2,3)4)14-19(30-10-8-25(26,27)9-11-30)20(17)29-21(16)31(15-32)35-24(5,6)7/h12-15H,8-11H2,1-7H3,(H,28,33).

What are the key properties of tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate?

tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate has a molecular weight of 492.57 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-(4,4-difluoropiperidin-1-yl)-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-methylquinolin-6-yl]carbamate is sourced from PubChem (CID 170573176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).