4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide

C44H51FN8O5 — CID 166488467

IUPAC4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide
SMILESO=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(F)ccnc2c1
InChIInChI=1S/C44H51FN8O5/c45-38-10-14-47-39-26-32(6-8-35(38)39)41(54)48-17-23-51-18-11-34(37(28-51)31-4-2-1-3-5-31)42(55)52-19-12-44(57,13-20-52)29-53-30-49-40-27-33(7-9-36(40)43(53)56)58-25-24-50-21-15-46-16-22-50/h1-10,14,26-27,30,34,37,46,57H,11-13,15-25,28-29H2,(H,48,54)
InChIKeyJZPVRDCYVPOWJM-UHFFFAOYSA-N
MW790.94 g/mol
LogP3.26
Rot. Bonds12

About 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide

4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide (PubChem CID 166488467) has the molecular formula C44H51FN8O5 and a molecular weight of 790.94 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide
PubChem CID166488467
Molecular FormulaC44H51FN8O5
Molecular Weight790.94 g/mol
Exact Mass790.40
IUPAC Name4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide
SMILESO=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(F)ccnc2c1
InChIInChI=1S/C44H51FN8O5/c45-38-10-14-47-39-26-32(6-8-35(38)39)41(54)48-17-23-51-18-11-34(37(28-51)31-4-2-1-3-5-31)42(55)52-19-12-44(57,13-20-52)29-53-30-49-40-27-33(7-9-36(40)43(53)56)58-25-24-50-21-15-46-16-22-50/h1-10,14,26-27,30,34,37,46,57H,11-13,15-25,28-29H2,(H,48,54)
InChIKeyJZPVRDCYVPOWJM-UHFFFAOYSA-N
XLogP3.26
TPSA145.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide (CID 166488467) is 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide is O=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(F)ccnc2c1.
What is the InChIKey of 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
The InChIKey is JZPVRDCYVPOWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51FN8O5/c45-38-10-14-47-39-26-32(6-8-35(38)39)41(54)48-17-23-51-18-11-34(37(28-51)31-4-2-1-3-5-31)42(55)52-19-12-44(57,13-20-52)29-53-30-49-40-27-33(7-9-36(40)43(53)56)58-25-24-50-21-15-46-16-22-50/h1-10,14,26-27,30,34,37,46,57H,11-13,15-25,28-29H2,(H,48,54).
What are the key properties of 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide?
4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide has a molecular weight of 790.94 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 166488467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).