3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one

C24H29F3N2O2S — CID 142147442

IUPAC3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one
SMILESCCSc1c(C(C)=O)c(=O)c2c(F)c(F)c(N3CC[C@@H](CC)[C@H](C)C3)c(F)c2n1C1CC1
InChIInChI=1S/C24H29F3N2O2S/c1-5-14-9-10-28(11-12(14)3)22-19(26)18(25)17-21(20(22)27)29(15-7-8-15)24(32-6-2)16(13(4)30)23(17)31/h12,14-15H,5-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyRXONNILAYROULJ-TZMCWYRMSA-N
MW466.57 g/mol
LogP5.94
Rot. Bonds6

About 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one

3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one (PubChem CID 142147442) has the molecular formula C24H29F3N2O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one.

Molecular Properties

Compound Name3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one
PubChem CID142147442
Molecular FormulaC24H29F3N2O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one
SMILESCCSc1c(C(C)=O)c(=O)c2c(F)c(F)c(N3CC[C@@H](CC)[C@H](C)C3)c(F)c2n1C1CC1
InChIInChI=1S/C24H29F3N2O2S/c1-5-14-9-10-28(11-12(14)3)22-19(26)18(25)17-21(20(22)27)29(15-7-8-15)24(32-6-2)16(13(4)30)23(17)31/h12,14-15H,5-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyRXONNILAYROULJ-TZMCWYRMSA-N
XLogP5.94
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-[(3R,4R)-3-amino-4-(2-hydroxyethyl)piperidin-1-yl]-9-cyclopropyl-5,6,8-trifluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 91381405
3-methyl-1-(2,3,4,5,6-pentafluorophenyl)piperidin-4-amine
CID 79868650
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15729405
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
1,2-dicyclopropyl-6-fluoro-8-methoxy-5-(methylideneamino)-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 144698304
(3R,4S)-1-cyclopropyl-4-ethyl-3-methylpiperidine
CID 134195657
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
2-[3-carboxyoxy-1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-5-yl]sulfanylacetic acid
CID 70419054
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 10000645
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54731442
1-cyclopropyl-5,6,8-trifluoro-7-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 139684261

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one?
The IUPAC name of 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one (CID 142147442) is 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one.
What is the SMILES notation for 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one?
The canonical SMILES for 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one is CCSc1c(C(C)=O)c(=O)c2c(F)c(F)c(N3CC[C@@H](CC)[C@H](C)C3)c(F)c2n1C1CC1.
What is the InChIKey of 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one?
The InChIKey is RXONNILAYROULJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C24H29F3N2O2S/c1-5-14-9-10-28(11-12(14)3)22-19(26)18(25)17-21(20(22)27)29(15-7-8-15)24(32-6-2)16(13(4)30)23(17)31/h12,14-15H,5-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one?
3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one has a molecular weight of 466.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-cyclopropyl-7-[(3S,4R)-4-ethyl-3-methylpiperidin-1-yl]-2-ethylsulfanyl-5,6,8-trifluoroquinolin-4-one is sourced from PubChem (CID 142147442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).