1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea

C27H30ClN5O4 — CID 67204229

About 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea

1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea (PubChem CID 67204229) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
• PubChem CID: 67204229
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@@H](O)CN4CCCCC4)c(C#N)cc23)cc1Cl
• InChI: InChI=1S/C27H30ClN5O4/c1-2-30-27(35)32-23-7-6-20(13-22(23)28)37-25-8-9-31-24-14-26(18(15-29)12-21(24)25)36-17-19(34)16-33-10-4-3-5-11-33/h6-9,12-14,19,34H,2-5,10-11,16-17H2,1H3,(H2,30,32,35)/t19-/m0/s1
• InChIKey: ZMFJMKYOAPHMOP-IBGZPJMESA-N
• XLogP: 4.92
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

The IUPAC name of 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea (CID 67204229) is 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea.

What is the SMILES notation for 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

The canonical SMILES for 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@@H](O)CN4CCCCC4)c(C#N)cc23)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

The InChIKey is ZMFJMKYOAPHMOP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-2-30-27(35)32-23-7-6-20(13-22(23)28)37-25-8-9-31-24-14-26(18(15-29)12-21(24)25)36-17-19(34)16-33-10-4-3-5-11-33/h6-9,12-14,19,34H,2-5,10-11,16-17H2,1H3,(H2,30,32,35)/t19-/m0/s1.

What are the key properties of 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea has a molecular weight of 524.02 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea is sourced from PubChem (CID 67204229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).