[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate

C28H32FN3O5 — CID 71609916

IUPAC[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate
SMILESCOCCOc1cc(C(=O)N(C(C)C)[C@@H]2CCCNC2)nc2c(OC(=O)c3ccc(F)cc3)cccc12
InChIInChI=1S/C28H32FN3O5/c1-18(2)32(21-6-5-13-30-17-21)27(33)23-16-25(36-15-14-35-3)22-7-4-8-24(26(22)31-23)37-28(34)19-9-11-20(29)12-10-19/h4,7-12,16,18,21,30H,5-6,13-15,17H2,1-3H3/t21-/m1/s1
InChIKeyFGENCQGBJRCQSG-OAQYLSRUSA-N
MW509.58 g/mol
LogP4.22
Rot. Bonds9

About [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate

[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate (PubChem CID 71609916) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate
PubChem CID71609916
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Name[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate
SMILESCOCCOc1cc(C(=O)N(C(C)C)[C@@H]2CCCNC2)nc2c(OC(=O)c3ccc(F)cc3)cccc12
InChIInChI=1S/C28H32FN3O5/c1-18(2)32(21-6-5-13-30-17-21)27(33)23-16-25(36-15-14-35-3)22-7-4-8-24(26(22)31-23)37-28(34)19-9-11-20(29)12-10-19/h4,7-12,16,18,21,30H,5-6,13-15,17H2,1-3H3/t21-/m1/s1
InChIKeyFGENCQGBJRCQSG-OAQYLSRUSA-N
XLogP4.22
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] cyclopentanecarboxylate
CID 71609914
8-fluoro-4-(3-methoxypropoxy)-6-methyl-N-piperidin-3-yl-N-propan-2-ylquinoline-2-carboxamide;dihydrochloride
CID 139582045
N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,4-trifluorobutoxy)quinoline-2-carboxamide;dihydrochloride
CID 25115977
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
4-methoxy-3-(3-methoxypropoxy)-N-[(3S)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24998743
8-(3,3-dimethyl-2-oxobutoxy)-4-(2-methoxyethoxy)-N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylquinoline-2-carboxamide
CID 154399326
4-cyclohexyloxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59223919
3-(3-methoxypropoxy)-4-phenylmethoxy-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 59224193
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]oxy-3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-ylbenzamide
CID 24997196
ethane;3-(3-methoxypropoxy)-N-[(3R)-piperidin-3-yl]-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 143814335
4-hydroxy-3-(4-methoxybutyl)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 143814264
(3R)-3-[[8-(cyclohexylmethoxy)-4-(2-methoxyethoxy)quinoline-2-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 154365014

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate?
The IUPAC name of [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate (CID 71609916) is [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate.
What is the SMILES notation for [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate?
The canonical SMILES for [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate is COCCOc1cc(C(=O)N(C(C)C)[C@@H]2CCCNC2)nc2c(OC(=O)c3ccc(F)cc3)cccc12.
What is the InChIKey of [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate?
The InChIKey is FGENCQGBJRCQSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-18(2)32(21-6-5-13-30-17-21)27(33)23-16-25(36-15-14-35-3)22-7-4-8-24(26(22)31-23)37-28(34)19-9-11-20(29)12-10-19/h4,7-12,16,18,21,30H,5-6,13-15,17H2,1-3H3/t21-/m1/s1.
What are the key properties of [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate?
[4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate has a molecular weight of 509.58 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)-2-[[(3R)-piperidin-3-yl]-propan-2-ylcarbamoyl]quinolin-8-yl] 4-fluorobenzoate is sourced from PubChem (CID 71609916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).