4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide

C29H32ClN3O5 — CID 58272663

About 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide (PubChem CID 58272663) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
• PubChem CID: 58272663
• Molecular Formula: C29H32ClN3O5
• Molecular Weight: 538.04 g/mol
• Exact Mass: 537.20
• IUPAC Name: 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
• SMILES: NC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OC[C@H](O)CN1CCCC1
• InChI: InChI=1S/C29H32ClN3O5/c30-25-13-22(6-5-19(25)12-20(34)11-18-3-4-18)38-27-7-8-32-26-15-28(24(29(31)36)14-23(26)27)37-17-21(35)16-33-9-1-2-10-33/h5-8,13-15,18,21,35H,1-4,9-12,16-17H2,(H2,31,36)/t21-/m1/s1
• InChIKey: IWUADYBGRBROGO-OAQYLSRUSA-N
• XLogP: 4.53
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.04
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide (CID 58272663) is 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide.

What is the SMILES notation for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide is NC(=O)c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OC[C@H](O)CN1CCCC1.

What is the InChIKey of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?

The InChIKey is IWUADYBGRBROGO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c30-25-13-22(6-5-19(25)12-20(34)11-18-3-4-18)38-27-7-8-32-26-15-28(24(29(31)36)14-23(26)27)37-17-21(35)16-33-9-1-2-10-33/h5-8,13-15,18,21,35H,1-4,9-12,16-17H2,(H2,31,36)/t21-/m1/s1.

What are the key properties of 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide?

4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide has a molecular weight of 538.04 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide is sourced from PubChem (CID 58272663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).