1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea

C27H28N6O2 — CID 11442740

IUPAC1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCN(C(=O)c3ccc4ncccc4c3)CC2)c2ccccc2n1
InChIInChI=1S/C27H28N6O2/c1-19-17-25(22-6-2-3-7-24(22)30-19)31-27(35)29-11-12-32-13-15-33(16-14-32)26(34)21-8-9-23-20(18-21)5-4-10-28-23/h2-10,17-18H,11-16H2,1H3,(H2,29,30,31,35)
InChIKeyQDZBDFPHJSROHZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.67
Rot. Bonds5

About 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea

1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea (PubChem CID 11442740) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
PubChem CID11442740
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
SMILESCc1cc(NC(=O)NCCN2CCN(C(=O)c3ccc4ncccc4c3)CC2)c2ccccc2n1
InChIInChI=1S/C27H28N6O2/c1-19-17-25(22-6-2-3-7-24(22)30-19)31-27(35)29-11-12-32-13-15-33(16-14-32)26(34)21-8-9-23-20(18-21)5-4-10-28-23/h2-10,17-18H,11-16H2,1H3,(H2,29,30,31,35)
InChIKeyQDZBDFPHJSROHZ-UHFFFAOYSA-N
XLogP3.67
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea (CID 11442740) is 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea is Cc1cc(NC(=O)NCCN2CCN(C(=O)c3ccc4ncccc4c3)CC2)c2ccccc2n1.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea?
The InChIKey is QDZBDFPHJSROHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-17-25(22-6-2-3-7-24(22)30-19)31-27(35)29-11-12-32-13-15-33(16-14-32)26(34)21-8-9-23-20(18-21)5-4-10-28-23/h2-10,17-18H,11-16H2,1H3,(H2,29,30,31,35).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea?
1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea has a molecular weight of 468.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 11442740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).