1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea

C49H49N9O6 — CID 159374911

IUPAC1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea
SMILESCc1cc(Oc2ccnc3cc(O)c(C#N)cc23)ccc1NC(=O)NC1CC1.Cc1cc(Oc2ccnc3cc(OCCCN4CCCC4)c(C#N)cc23)ccc1NC(=O)NC1CC1
InChIInChI=1S/C28H31N5O3.C21H18N4O3/c1-19-15-22(7-8-24(19)32-28(34)31-21-5-6-21)36-26-9-10-30-25-17-27(20(18-29)16-23(25)26)35-14-4-13-33-11-2-3-12-33;1-12-8-15(4-5-17(12)25-21(27)24-14-2-3-14)28-20-6-7-23-18-10-19(26)13(11-22)9-16(18)20/h7-10,15-17,21H,2-6,11-14H2,1H3,(H2,31,32,34);4-10,14,26H,2-3H2,1H3,(H2,24,25,27)
InChIKeyLKEPYBAYYFHEFH-UHFFFAOYSA-N
MW859.99 g/mol
LogP9.55
Rot. Bonds13

About 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea

1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea (PubChem CID 159374911) has the molecular formula C49H49N9O6 and a molecular weight of 859.99 g/mol. Its IUPAC name is 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea
PubChem CID159374911
Molecular FormulaC49H49N9O6
Molecular Weight859.99 g/mol
Exact Mass859.38
IUPAC Name1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea
SMILESCc1cc(Oc2ccnc3cc(O)c(C#N)cc23)ccc1NC(=O)NC1CC1.Cc1cc(Oc2ccnc3cc(OCCCN4CCCC4)c(C#N)cc23)ccc1NC(=O)NC1CC1
InChIInChI=1S/C28H31N5O3.C21H18N4O3/c1-19-15-22(7-8-24(19)32-28(34)31-21-5-6-21)36-26-9-10-30-25-17-27(20(18-29)16-23(25)26)35-14-4-13-33-11-2-3-12-33;1-12-8-15(4-5-17(12)25-21(27)24-14-2-3-14)28-20-6-7-23-18-10-19(26)13(11-22)9-16(18)20/h7-10,15-17,21H,2-6,11-14H2,1H3,(H2,31,32,34);4-10,14,26H,2-3H2,1H3,(H2,24,25,27)
InChIKeyLKEPYBAYYFHEFH-UHFFFAOYSA-N
XLogP9.55
TPSA206.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.99
LogP ≤ 59.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea with MolForge

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Related Compounds

1-[4-[6-cyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
CID 86591483
1-[4-[6-cyano-7-[(2R)-4-oxo-2-(pyrrolidin-1-ylmethyl)but-3-enoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-cyclopropylurea
CID 142137185
1-[4-(6-cyano-7-phenylmethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-cyclopropylurea;cyclopropanamine
CID 160552166
4-[4-(cyclopropylcarbamoylamino)-3-methylphenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 22936274
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 22936305
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-(3-amino-4-chlorophenoxy)-7-(2-pyrrolidin-1-ylethoxy)quinoline-6-carbonitrile
CID 22937024
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-6-carboxamide
CID 22936652
1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229
1-[4-[6-cyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 22936388
1-[2-chloro-4-[6-cyano-7-(oxiran-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 22936258

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea (CID 159374911) is 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea is Cc1cc(Oc2ccnc3cc(O)c(C#N)cc23)ccc1NC(=O)NC1CC1.Cc1cc(Oc2ccnc3cc(OCCCN4CCCC4)c(C#N)cc23)ccc1NC(=O)NC1CC1.
What is the InChIKey of 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea?
The InChIKey is LKEPYBAYYFHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3.C21H18N4O3/c1-19-15-22(7-8-24(19)32-28(34)31-21-5-6-21)36-26-9-10-30-25-17-27(20(18-29)16-23(25)26)35-14-4-13-33-11-2-3-12-33;1-12-8-15(4-5-17(12)25-21(27)24-14-2-3-14)28-20-6-7-23-18-10-19(26)13(11-22)9-16(18)20/h7-10,15-17,21H,2-6,11-14H2,1H3,(H2,31,32,34);4-10,14,26H,2-3H2,1H3,(H2,24,25,27).
What are the key properties of 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea?
1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea has a molecular weight of 859.99 g/mol, XLogP of 9.55, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-methylphenyl]-3-cyclopropylurea;1-[4-[6-cyano-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxy-2-methylphenyl]-3-cyclopropylurea is sourced from PubChem (CID 159374911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).