1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea

C29H37N5O4 — CID 71197863

IUPAC1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](O)CN(CC)CC)c(C#N)cc23)c(C)c1C
InChIInChI=1S/C29H37N5O4/c1-6-12-32-29(36)33-24-9-10-26(20(5)19(24)4)38-27-11-13-31-25-15-28(21(16-30)14-23(25)27)37-18-22(35)17-34(7-2)8-3/h9-11,13-15,22,35H,6-8,12,17-18H2,1-5H3,(H2,32,33,36)/t22-/m1/s1
InChIKeyVSQZCKJHUVSTQC-JOCHJYFZSA-N
MW519.65 g/mol
LogP5.13
Rot. Bonds12

About 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea

1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea (PubChem CID 71197863) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea
PubChem CID71197863
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](O)CN(CC)CC)c(C#N)cc23)c(C)c1C
InChIInChI=1S/C29H37N5O4/c1-6-12-32-29(36)33-24-9-10-26(20(5)19(24)4)38-27-11-13-31-25-15-28(21(16-30)14-23(25)27)37-18-22(35)17-34(7-2)8-3/h9-11,13-15,22,35H,6-8,12,17-18H2,1-5H3,(H2,32,33,36)/t22-/m1/s1
InChIKeyVSQZCKJHUVSTQC-JOCHJYFZSA-N
XLogP5.13
TPSA119.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea?
The IUPAC name of 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea (CID 71197863) is 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea.
What is the SMILES notation for 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea?
The canonical SMILES for 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Oc2ccnc3cc(OC[C@H](O)CN(CC)CC)c(C#N)cc23)c(C)c1C.
What is the InChIKey of 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea?
The InChIKey is VSQZCKJHUVSTQC-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-6-12-32-29(36)33-24-9-10-26(20(5)19(24)4)38-27-11-13-31-25-15-28(21(16-30)14-23(25)27)37-18-22(35)17-34(7-2)8-3/h9-11,13-15,22,35H,6-8,12,17-18H2,1-5H3,(H2,32,33,36)/t22-/m1/s1.
What are the key properties of 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea?
1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea has a molecular weight of 519.65 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea is sourced from PubChem (CID 71197863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).