1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea

C22H21N5O4 — CID 43815024

IUPAC1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C22H21N5O4/c1-29-18-6-3-2-5-16(18)27-22(28)25-8-4-7-24-21-15(12-23)9-14-10-19-20(31-13-30-19)11-17(14)26-21/h2-3,5-6,9-11H,4,7-8,13H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyYQEOAYQCJVMSMH-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.47
Rot. Bonds7

About 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea

1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea (PubChem CID 43815024) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea
PubChem CID43815024
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C22H21N5O4/c1-29-18-6-3-2-5-16(18)27-22(28)25-8-4-7-24-21-15(12-23)9-14-10-19-20(31-13-30-19)11-17(14)26-21/h2-3,5-6,9-11H,4,7-8,13H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyYQEOAYQCJVMSMH-UHFFFAOYSA-N
XLogP3.47
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea with MolForge

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Related Compounds

1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
CID 43815114
1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
CID 43815037
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
CID 43815489
4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
CID 4678483
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
CID 91736295
1-[3-[(3-cyano-7-methylquinolin-2-yl)amino]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43815057
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
CID 43815145
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-cyclohexylurea
CID 43815111
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]furan-2-carboxamide
CID 43815507
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea (CID 43815024) is 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3.
What is the InChIKey of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
The InChIKey is YQEOAYQCJVMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-29-18-6-3-2-5-16(18)27-22(28)25-8-4-7-24-21-15(12-23)9-14-10-19-20(31-13-30-19)11-17(14)26-21/h2-3,5-6,9-11H,4,7-8,13H2,1H3,(H,24,26)(H2,25,27,28).
What are the key properties of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea?
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea has a molecular weight of 419.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 43815024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).