1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide

C39H35ClFN5O5 — CID 71498153

IUPAC1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C39H35ClFN5O5/c1-49-35-23-27-30(24-36(35)50-21-9-20-45-18-7-2-8-19-45)42-17-16-33(27)51-34-15-14-25(22-29(34)41)43-39(48)37-38(47)26-10-3-5-12-31(26)46(44-37)32-13-6-4-11-28(32)40/h3-6,10-17,22-24H,2,7-9,18-21H2,1H3,(H,43,48)
InChIKeyJUNYZZIFXGBUIR-UHFFFAOYSA-N
MW708.19 g/mol
LogP8.03
Rot. Bonds11

About 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide

1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide (PubChem CID 71498153) has the molecular formula C39H35ClFN5O5 and a molecular weight of 708.19 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
PubChem CID71498153
Molecular FormulaC39H35ClFN5O5
Molecular Weight708.19 g/mol
Exact Mass707.23
IUPAC Name1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C39H35ClFN5O5/c1-49-35-23-27-30(24-36(35)50-21-9-20-45-18-7-2-8-19-45)42-17-16-33(27)51-34-15-14-25(22-29(34)41)43-39(48)37-38(47)26-10-3-5-12-31(26)46(44-37)32-13-6-4-11-28(32)40/h3-6,10-17,22-24H,2,7-9,18-21H2,1H3,(H,43,48)
InChIKeyJUNYZZIFXGBUIR-UHFFFAOYSA-N
XLogP8.03
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.19
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide 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-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide (CID 71498153) is 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5Cl)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
The InChIKey is JUNYZZIFXGBUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClFN5O5/c1-49-35-23-27-30(24-36(35)50-21-9-20-45-18-7-2-8-19-45)42-17-16-33(27)51-34-15-14-25(22-29(34)41)43-39(48)37-38(47)26-10-3-5-12-31(26)46(44-37)32-13-6-4-11-28(32)40/h3-6,10-17,22-24H,2,7-9,18-21H2,1H3,(H,43,48).
What are the key properties of 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide?
1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide has a molecular weight of 708.19 g/mol, XLogP of 8.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71498153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).