1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide

C30H37FN6O3 — CID 163409128

IUPAC1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(C(=O)NCCN3CCCCC3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C30H37FN6O3/c1-2-36-20-24(28(38)23-18-25(31)27(19-26(23)36)37-16-10-32-11-17-37)30(40)34-22-8-6-21(7-9-22)29(39)33-12-15-35-13-4-3-5-14-35/h6-9,18-20,32H,2-5,10-17H2,1H3,(H,33,39)(H,34,40)
InChIKeyQZVASKUJNDLONM-UHFFFAOYSA-N
MW548.66 g/mol
LogP3.04
Rot. Bonds8

About 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide

1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide (PubChem CID 163409128) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide
PubChem CID163409128
Molecular FormulaC30H37FN6O3
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Name1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc(C(=O)NCCN3CCCCC3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21
InChIInChI=1S/C30H37FN6O3/c1-2-36-20-24(28(38)23-18-25(31)27(19-26(23)36)37-16-10-32-11-17-37)30(40)34-22-8-6-21(7-9-22)29(39)33-12-15-35-13-4-3-5-14-35/h6-9,18-20,32H,2-5,10-17H2,1H3,(H,33,39)(H,34,40)
InChIKeyQZVASKUJNDLONM-UHFFFAOYSA-N
XLogP3.04
TPSA98.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide (CID 163409128) is 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide is CCn1cc(C(=O)Nc2ccc(C(=O)NCCN3CCCCC3)cc2)c(=O)c2cc(F)c(N3CCNCC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide?
The InChIKey is QZVASKUJNDLONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-2-36-20-24(28(38)23-18-25(31)27(19-26(23)36)37-16-10-32-11-17-37)30(40)34-22-8-6-21(7-9-22)29(39)33-12-15-35-13-4-3-5-14-35/h6-9,18-20,32H,2-5,10-17H2,1H3,(H,33,39)(H,34,40).
What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide?
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide has a molecular weight of 548.66 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-N-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 163409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).