6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide

C25H29FN4O3 — CID 122183780

IUPAC6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(F)cc3c2)CC1
InChIInChI=1S/C25H29FN4O3/c1-33-24-5-3-2-4-23(24)30-12-10-29(11-13-30)17-21(31)8-9-27-25(32)19-14-18-15-20(26)6-7-22(18)28-16-19/h2-7,14-16,21,31H,8-13,17H2,1H3,(H,27,32)
InChIKeyMALMJWHGEVOLFD-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.69
Rot. Bonds8

About 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide

6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide (PubChem CID 122183780) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
PubChem CID122183780
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(F)cc3c2)CC1
InChIInChI=1S/C25H29FN4O3/c1-33-24-5-3-2-4-23(24)30-12-10-29(11-13-30)17-21(31)8-9-27-25(32)19-14-18-15-20(26)6-7-22(18)28-16-19/h2-7,14-16,21,31H,8-13,17H2,1H3,(H,27,32)
InChIKeyMALMJWHGEVOLFD-UHFFFAOYSA-N
XLogP2.69
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
The IUPAC name of 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide (CID 122183780) is 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide is COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(F)cc3c2)CC1.
What is the InChIKey of 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
The InChIKey is MALMJWHGEVOLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-33-24-5-3-2-4-23(24)30-12-10-29(11-13-30)17-21(31)8-9-27-25(32)19-14-18-15-20(26)6-7-22(18)28-16-19/h2-7,14-16,21,31H,8-13,17H2,1H3,(H,27,32).
What are the key properties of 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide?
6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide is sourced from PubChem (CID 122183780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).