N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide

C44H55FN6O6 — CID 90943705

IUPACN'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide
SMILESCOc1cccc(C(CCC(=O)NC2CCN(CCCN3C(=O)CCc4cccc(F)c43)CC2)C(=O)NC2CCN(CCCn3c(=O)oc4ccccc43)CC2)c1
InChIInChI=1S/C44H55FN6O6/c1-56-35-10-4-9-32(30-35)36(43(54)47-34-20-28-48(29-21-34)22-6-24-50-38-12-2-3-13-39(38)57-44(50)55)15-16-40(52)46-33-18-26-49(27-19-33)23-7-25-51-41(53)17-14-31-8-5-11-37(45)42(31)51/h2-5,8-13,30,33-34,36H,6-7,14-29H2,1H3,(H,46,52)(H,47,54)
InChIKeyYPXTWALQDFLHEJ-UHFFFAOYSA-N
MW782.96 g/mol
LogP5.23
Rot. Bonds16

About N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide

N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide (PubChem CID 90943705) has the molecular formula C44H55FN6O6 and a molecular weight of 782.96 g/mol. Its IUPAC name is N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide.

Molecular Properties

Compound NameN'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide
PubChem CID90943705
Molecular FormulaC44H55FN6O6
Molecular Weight782.96 g/mol
Exact Mass782.42
IUPAC NameN'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide
SMILESCOc1cccc(C(CCC(=O)NC2CCN(CCCN3C(=O)CCc4cccc(F)c43)CC2)C(=O)NC2CCN(CCCn3c(=O)oc4ccccc43)CC2)c1
InChIInChI=1S/C44H55FN6O6/c1-56-35-10-4-9-32(30-35)36(43(54)47-34-20-28-48(29-21-34)22-6-24-50-38-12-2-3-13-39(38)57-44(50)55)15-16-40(52)46-33-18-26-49(27-19-33)23-7-25-51-41(53)17-14-31-8-5-11-37(45)42(31)51/h2-5,8-13,30,33-34,36H,6-7,14-29H2,1H3,(H,46,52)(H,47,54)
InChIKeyYPXTWALQDFLHEJ-UHFFFAOYSA-N
XLogP5.23
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide 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 N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide?
The IUPAC name of N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide (CID 90943705) is N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide.
What is the SMILES notation for N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide?
The canonical SMILES for N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide is COc1cccc(C(CCC(=O)NC2CCN(CCCN3C(=O)CCc4cccc(F)c43)CC2)C(=O)NC2CCN(CCCn3c(=O)oc4ccccc43)CC2)c1.
What is the InChIKey of N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide?
The InChIKey is YPXTWALQDFLHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55FN6O6/c1-56-35-10-4-9-32(30-35)36(43(54)47-34-20-28-48(29-21-34)22-6-24-50-38-12-2-3-13-39(38)57-44(50)55)15-16-40(52)46-33-18-26-49(27-19-33)23-7-25-51-41(53)17-14-31-8-5-11-37(45)42(31)51/h2-5,8-13,30,33-34,36H,6-7,14-29H2,1H3,(H,46,52)(H,47,54).
What are the key properties of N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide?
N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide has a molecular weight of 782.96 g/mol, XLogP of 5.23, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[3-(8-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propyl]piperidin-4-yl]-2-(3-methoxyphenyl)-N-[1-[3-(2-oxo-1,3-benzoxazol-3-yl)propyl]piperidin-4-yl]pentanediamide is sourced from PubChem (CID 90943705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).