(2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide

C36H44FN3O5 — CID 166955693

IUPAC(2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide
SMILESCCOCCOCCC(=O)N1CCC(Oc2ccc(NC(=O)[C@H](C)C3=CCC(c4ccnc5ccc(F)cc45)CC3)cc2)CC1
InChIInChI=1S/C36H44FN3O5/c1-3-43-22-23-44-21-17-35(41)40-19-15-31(16-20-40)45-30-11-9-29(10-12-30)39-36(42)25(2)26-4-6-27(7-5-26)32-14-18-38-34-13-8-28(37)24-33(32)34/h4,8-14,18,24-25,27,31H,3,5-7,15-17,19-23H2,1-2H3,(H,39,42)/t25-,27?/m1/s1
InChIKeyWNOGKTOBHZDLFN-CSMDKSQMSA-N
MW617.76 g/mol
LogP6.66
Rot. Bonds13

About (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide

(2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide (PubChem CID 166955693) has the molecular formula C36H44FN3O5 and a molecular weight of 617.76 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide
PubChem CID166955693
Molecular FormulaC36H44FN3O5
Molecular Weight617.76 g/mol
Exact Mass617.33
IUPAC Name(2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide
SMILESCCOCCOCCC(=O)N1CCC(Oc2ccc(NC(=O)[C@H](C)C3=CCC(c4ccnc5ccc(F)cc45)CC3)cc2)CC1
InChIInChI=1S/C36H44FN3O5/c1-3-43-22-23-44-21-17-35(41)40-19-15-31(16-20-40)45-30-11-9-29(10-12-30)39-36(42)25(2)26-4-6-27(7-5-26)32-14-18-38-34-13-8-28(37)24-33(32)34/h4,8-14,18,24-25,27,31H,3,5-7,15-17,19-23H2,1-2H3,(H,39,42)/t25-,27?/m1/s1
InChIKeyWNOGKTOBHZDLFN-CSMDKSQMSA-N
XLogP6.66
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide 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 (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide?
The IUPAC name of (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide (CID 166955693) is (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide?
The canonical SMILES for (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide is CCOCCOCCC(=O)N1CCC(Oc2ccc(NC(=O)[C@H](C)C3=CCC(c4ccnc5ccc(F)cc45)CC3)cc2)CC1.
What is the InChIKey of (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide?
The InChIKey is WNOGKTOBHZDLFN-CSMDKSQMSA-N. The full InChI is InChI=1S/C36H44FN3O5/c1-3-43-22-23-44-21-17-35(41)40-19-15-31(16-20-40)45-30-11-9-29(10-12-30)39-36(42)25(2)26-4-6-27(7-5-26)32-14-18-38-34-13-8-28(37)24-33(32)34/h4,8-14,18,24-25,27,31H,3,5-7,15-17,19-23H2,1-2H3,(H,39,42)/t25-,27?/m1/s1.
What are the key properties of (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide?
(2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide has a molecular weight of 617.76 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-[3-(2-ethoxyethoxy)propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexen-1-yl]propanamide is sourced from PubChem (CID 166955693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).