1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid

C25H30ClN3O6 — CID 18348866

About 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid

1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid (PubChem CID 18348866) has the molecular formula C25H30ClN3O6 and a molecular weight of 503.98 g/mol. Its IUPAC name is 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid
• PubChem CID: 18348866
• Molecular Formula: C25H30ClN3O6
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CCOc1cc(Cl)cc(C(=O)N2CCCCC2C(=O)O)c1)c1ccncc1
• InChI: InChI=1S/C25H30ClN3O6/c1-25(2,3)35-24(33)28(19-7-9-27-10-8-19)12-13-34-20-15-17(14-18(26)16-20)22(30)29-11-5-4-6-21(29)23(31)32/h7-10,14-16,21H,4-6,11-13H2,1-3H3,(H,31,32)
• InChIKey: YENJFBUJLXZYEA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid (CID 18348866) is 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N(CCOc1cc(Cl)cc(C(=O)N2CCCCC2C(=O)O)c1)c1ccncc1.

What is the InChIKey of 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid?

The InChIKey is YENJFBUJLXZYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6/c1-25(2,3)35-24(33)28(19-7-9-27-10-8-19)12-13-34-20-15-17(14-18(26)16-20)22(30)29-11-5-4-6-21(29)23(31)32/h7-10,14-16,21H,4-6,11-13H2,1-3H3,(H,31,32).

What are the key properties of 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid?

1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 503.98 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 18348866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).