tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride

C33H39ClF2N4O2 — CID 159073830

IUPACtert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c3cccnc23)CC1.Cl.Fc1ccc(C2CCNCC2)c2ncccc12
InChIInChI=1S/C19H23FN2O2.C14H15FN2.ClH/c1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)15-5-4-10-21-17(14)15;15-13-4-3-11(10-5-8-16-9-6-10)14-12(13)2-1-7-17-14;/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10,16H,5-6,8-9H2;1H
InChIKeyRLKQTNPHIXFKAF-UHFFFAOYSA-N
MW597.15 g/mol
LogP7.75
Rot. Bonds2

About tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride

tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride (PubChem CID 159073830) has the molecular formula C33H39ClF2N4O2 and a molecular weight of 597.15 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride
PubChem CID159073830
Molecular FormulaC33H39ClF2N4O2
Molecular Weight597.15 g/mol
Exact Mass596.27
IUPAC Nametert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c3cccnc23)CC1.Cl.Fc1ccc(C2CCNCC2)c2ncccc12
InChIInChI=1S/C19H23FN2O2.C14H15FN2.ClH/c1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)15-5-4-10-21-17(14)15;15-13-4-3-11(10-5-8-16-9-6-10)14-12(13)2-1-7-17-14;/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10,16H,5-6,8-9H2;1H
InChIKeyRLKQTNPHIXFKAF-UHFFFAOYSA-N
XLogP7.75
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.15
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,10-Diaza-18,24-diazoniahexacyclo[22.6.2.211,18.14,8.012,17.025,30]pentatriaconta-1(31),4(35),5,7,11(34),12,14,16,18(33),24(32),25,27,29-tridecaene;bis(2,2,2-trifluoroacetate)
CID 72198632
Tert-butyl 4-[2-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methylamino]ethyl]piperazine-1-carboxylate
CID 155516124
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-4-pyridinyl]carbamate
CID 140836966
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-3,4,6-trifluorophenyl]carbamate
CID 140837105
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
CID 140837125
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 140837137
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-5-cyano-4-pyridinyl]carbamate
CID 140837203
Quinoline, 4-(3-(ethyl-4-piperidinyl)propyl)-, (3R-cis)-, (E)-2-butenedioate (2:3)
CID 6446767
Quinoline 2
CID 91801114
1-[(R)-(5-Ethenylquinuclidine-2-yl)(4-quinolinyl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 101534714
(R)-1-(4-(4-((1-(3-(difluoromethyl)-2-fluorophenyl)ethyl)amino)quinolin-6-yl)piperidin-1-yl)ethan-1-one
CID 169683465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride?
The IUPAC name of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride (CID 159073830) is tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride.
What is the SMILES notation for tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride?
The canonical SMILES for tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c3cccnc23)CC1.Cl.Fc1ccc(C2CCNCC2)c2ncccc12.
What is the InChIKey of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride?
The InChIKey is RLKQTNPHIXFKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2.C14H15FN2.ClH/c1-19(2,3)24-18(23)22-11-8-13(9-12-22)14-6-7-16(20)15-5-4-10-21-17(14)15;15-13-4-3-11(10-5-8-16-9-6-10)14-12(13)2-1-7-17-14;/h4-7,10,13H,8-9,11-12H2,1-3H3;1-4,7,10,16H,5-6,8-9H2;1H.
What are the key properties of tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride?
tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride has a molecular weight of 597.15 g/mol, XLogP of 7.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoroquinolin-8-yl)piperidine-1-carboxylate;5-fluoro-8-piperidin-4-ylquinoline;hydrochloride is sourced from PubChem (CID 159073830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).