1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea

C26H30ClN5O4 — CID 58931459

About 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea

1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea (PubChem CID 58931459) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
• PubChem CID: 58931459
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](O)CN(CC)CC)c(C#N)cc23)cc1Cl
• InChI: InChI=1S/C26H30ClN5O4/c1-4-29-26(34)31-22-8-7-19(12-21(22)27)36-24-9-10-30-23-13-25(17(14-28)11-20(23)24)35-16-18(33)15-32(5-2)6-3/h7-13,18,33H,4-6,15-16H2,1-3H3,(H2,29,31,34)/t18-/m1/s1
• InChIKey: IHHFRJYYOILQDV-GOSISDBHSA-N
• XLogP: 4.78
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	4.78
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-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

The IUPAC name of 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea (CID 58931459) is 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea.

What is the SMILES notation for 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

The canonical SMILES for 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea is CCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](O)CN(CC)CC)c(C#N)cc23)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

The InChIKey is IHHFRJYYOILQDV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-4-29-26(34)31-22-8-7-19(12-21(22)27)36-24-9-10-30-23-13-25(17(14-28)11-20(23)24)35-16-18(33)15-32(5-2)6-3/h7-13,18,33H,4-6,15-16H2,1-3H3,(H2,29,31,34)/t18-/m1/s1.

What are the key properties of 1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea?

1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea has a molecular weight of 512.01 g/mol, XLogP of 4.78, 11 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-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea is sourced from PubChem (CID 58931459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).