[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C55H66ClF6N7O3 — CID 157306358

IUPAC[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIInChI=1S/C20H24N2O2.C18H26ClN3.C17H16F6N2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2/t13-,14?,19?,20+;;/m0../s1
InChIKeyBCNFBAOKAXVLLX-IZLLHOROSA-N
MW1022.62 g/mol
LogP12.43
Rot. Bonds14

About [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 157306358) has the molecular formula C55H66ClF6N7O3 and a molecular weight of 1022.62 g/mol. Its IUPAC name is [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID157306358
Molecular FormulaC55H66ClF6N7O3
Molecular Weight1022.62 g/mol
Exact Mass1021.48
IUPAC Name[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIInChI=1S/C20H24N2O2.C18H26ClN3.C17H16F6N2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2/t13-,14?,19?,20+;;/m0../s1
InChIKeyBCNFBAOKAXVLLX-IZLLHOROSA-N
XLogP12.43
TPSA118.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.62
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol with MolForge

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Related Compounds

bis[(8alpha,9R)-6'-methoxycinchonan-9-ol] sulfate dihydrate
CID 25229569
bis{(1S,2S,4S,5R)-2-[(R)-hydroxy(6-methoxy-4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate
CID 139079823
Cinchonan-9-ol, 6'-methoxy-, conjugate diacid, (8alpha,9R)-
CID 6999115
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 44422429
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-(pyridin-3-ylmethyl)propane-1,3-diamine
CID 44422430
3-[Bis[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]amino]propane-1,2-diol
CID 44422432
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]prop-2-enamide
CID 44535659
(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-pyridin-3-ylquinolin-4-yl)methanol;hydrochloride
CID 44535983
(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70683571
(R)-(6-methoxyquinolin-4-yl)-[(2R,4R,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70687832
(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70689867
Quinine Arsenate
CID 73415795

Frequently Asked Questions

What is the IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 157306358) is [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1CN2CCC1CC2[C@H](O)c1ccnc2ccc(OC)cc12.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1.
What is the InChIKey of [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is BCNFBAOKAXVLLX-IZLLHOROSA-N. The full InChI is InChI=1S/C20H24N2O2.C18H26ClN3.C17H16F6N2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);3-5,8,12,15,24,26H,1-2,6-7H2/t13-,14?,19?,20+;;/m0../s1.
What are the key properties of [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
[2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 1022.62 g/mol, XLogP of 12.43, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 157306358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).