propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate

C29H28N4O3 — CID 126518188

IUPACpropyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
SMILESCCCOC(=O)NCCNc1ccc(-c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)cc1
InChIInChI=1S/C29H28N4O3/c1-3-17-36-29(34)32-16-15-31-23-13-11-22(12-14-23)26-19-33-27-24(5-4-6-25(27)28(26)35-2)21-9-7-20(18-30)8-10-21/h4-14,19,31H,3,15-17H2,1-2H3,(H,32,34)
InChIKeyCAMQNCZPKCJTEF-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.00
Rot. Bonds9

About propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate

propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate (PubChem CID 126518188) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate.

Molecular Properties

Compound Namepropyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
PubChem CID126518188
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Namepropyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
SMILESCCCOC(=O)NCCNc1ccc(-c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)cc1
InChIInChI=1S/C29H28N4O3/c1-3-17-36-29(34)32-16-15-31-23-13-11-22(12-14-23)26-19-33-27-24(5-4-6-25(27)28(26)35-2)21-9-7-20(18-30)8-10-21/h4-14,19,31H,3,15-17H2,1-2H3,(H,32,34)
InChIKeyCAMQNCZPKCJTEF-UHFFFAOYSA-N
XLogP6.00
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
The IUPAC name of propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate (CID 126518188) is propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate.
What is the SMILES notation for propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
The canonical SMILES for propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate is CCCOC(=O)NCCNc1ccc(-c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)cc1.
What is the InChIKey of propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
The InChIKey is CAMQNCZPKCJTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-17-36-29(34)32-16-15-31-23-13-11-22(12-14-23)26-19-33-27-24(5-4-6-25(27)28(26)35-2)21-9-7-20(18-30)8-10-21/h4-14,19,31H,3,15-17H2,1-2H3,(H,32,34).
What are the key properties of propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate has a molecular weight of 480.57 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate is sourced from PubChem (CID 126518188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).