1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline

C44H47Br2ClN4O2 — CID 158216776

IUPAC1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline
SMILESCc1cc(Cl)c2cc(Br)ccc2n1.Cc1cc(OC2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2n1.OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23BrN2O.C12H17NO.C10H7BrClN/c1-16-13-22(20-14-18(23)7-8-21(20)24-16)26-19-9-11-25(12-10-19)15-17-5-3-2-4-6-17;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-8,13-14,19H,9-12,15H2,1H3;1-5,12,14H,6-10H2;2-5H,1H3
InChIKeyGCTDJLCECAZUQE-UHFFFAOYSA-N
MW859.15 g/mol
LogP10.95
Rot. Bonds6

About 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline

1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline (PubChem CID 158216776) has the molecular formula C44H47Br2ClN4O2 and a molecular weight of 859.15 g/mol. Its IUPAC name is 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline.

Molecular Properties

Compound Name1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline
PubChem CID158216776
Molecular FormulaC44H47Br2ClN4O2
Molecular Weight859.15 g/mol
Exact Mass856.18
IUPAC Name1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline
SMILESCc1cc(Cl)c2cc(Br)ccc2n1.Cc1cc(OC2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2n1.OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H23BrN2O.C12H17NO.C10H7BrClN/c1-16-13-22(20-14-18(23)7-8-21(20)24-16)26-19-9-11-25(12-10-19)15-17-5-3-2-4-6-17;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-8,13-14,19H,9-12,15H2,1H3;1-5,12,14H,6-10H2;2-5H,1H3
InChIKeyGCTDJLCECAZUQE-UHFFFAOYSA-N
XLogP10.95
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.15
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Bromo-2-chloroquinoline;6-bromo-2-(2,2,2-trifluoroethoxy)quinoline;[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
CID 158589594
6-Bromo-2-chloroquinoline;6-bromo-2-[4-(trifluoromethoxy)phenoxy]quinoline;4-(trifluoromethoxy)phenol
CID 161166441
4-(1-Benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline
CID 23634291
6-Bromo-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxy-2-methylquinoline
CID 25143753
1-(6-Bromo-2-methoxyquinolin-3-yl)-1-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)hexan-2-ol
CID 59178261
1-benzyl-4-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]piperidin-4-ol
CID 89884483
1-benzyl-4-[(S)-(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]piperidin-4-ol
CID 89884488
1-Benzyl-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]piperidin-4-ol
CID 89884502
1-(1-Benzylpiperidin-4-yl)-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]piperidin-4-ol
CID 89884504
2-Benzyl-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-1-methylpiperidin-4-ol
CID 117893125
1-Benzyl-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-3-methylpiperidin-4-ol
CID 117893131
1-Benzyl-4-[(6-bromo-2-methoxyquinolin-3-yl)-(4-chlorophenyl)methyl]-3-phenylpiperidin-4-ol
CID 117893136

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline?
The IUPAC name of 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline (CID 158216776) is 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline.
What is the SMILES notation for 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline?
The canonical SMILES for 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline is Cc1cc(Cl)c2cc(Br)ccc2n1.Cc1cc(OC2CCN(Cc3ccccc3)CC2)c2cc(Br)ccc2n1.OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline?
The InChIKey is GCTDJLCECAZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O.C12H17NO.C10H7BrClN/c1-16-13-22(20-14-18(23)7-8-21(20)24-16)26-19-9-11-25(12-10-19)15-17-5-3-2-4-6-17;14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11;1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-8,13-14,19H,9-12,15H2,1H3;1-5,12,14H,6-10H2;2-5H,1H3.
What are the key properties of 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline?
1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline has a molecular weight of 859.15 g/mol, XLogP of 10.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-4-ol;4-(1-benzylpiperidin-4-yl)oxy-6-bromo-2-methylquinoline;6-bromo-4-chloro-2-methylquinoline is sourced from PubChem (CID 158216776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).