5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol

C32H35BrN6O4 — CID 158461540

IUPAC5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CO)O1.C[C@@H]1CNC[C@H](CO)O1.N#Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H17N3O2.C10H5BrN2.C6H13NO2/c1-11-8-19(9-13(10-20)21-11)15-5-4-12(7-17)16-14(15)3-2-6-18-16;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;1-5-2-7-3-6(4-8)9-5/h2-6,11,13,20H,8-10H2,1H3;1-5H;5-8H,2-4H2,1H3/t11-,13-;;5-,6-/m1.1/s1
InChIKeyHFFUDQAKQLAALD-VXVZYEIFSA-N
MW647.57 g/mol
LogP3.92
Rot. Bonds3

About 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol

5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol (PubChem CID 158461540) has the molecular formula C32H35BrN6O4 and a molecular weight of 647.57 g/mol. Its IUPAC name is 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol.

Molecular Properties

Compound Name5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol
PubChem CID158461540
Molecular FormulaC32H35BrN6O4
Molecular Weight647.57 g/mol
Exact Mass646.19
IUPAC Name5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CO)O1.C[C@@H]1CNC[C@H](CO)O1.N#Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C16H17N3O2.C10H5BrN2.C6H13NO2/c1-11-8-19(9-13(10-20)21-11)15-5-4-12(7-17)16-14(15)3-2-6-18-16;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;1-5-2-7-3-6(4-8)9-5/h2-6,11,13,20H,8-10H2,1H3;1-5H;5-8H,2-4H2,1H3/t11-,13-;;5-,6-/m1.1/s1
InChIKeyHFFUDQAKQLAALD-VXVZYEIFSA-N
XLogP3.92
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.57
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol with MolForge

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Related Compounds

5-bromo-8-(trifluoromethyl)quinoline;[(2R,6R)-6-methylmorpholin-2-yl]methanol;[(2R,6R)-6-methyl-4-[8-(trifluoromethyl)quinolin-5-yl]morpholin-2-yl]methanol
CID 157877153
5-bromo-8-(trifluoromethyl)quinoline;methane;5-methylpiperidin-3-ol;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 158510572
5-Bromo-8-(trifluoromethyl)quinoline;5-methylpiperidin-3-ol;5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 158961326
5-[(2S,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006969
5-[(2R,6R)-2-[[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006970
5-[(2R,6S)-2-methyl-6-[[(2-phenyl-4-pyridinyl)amino]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007157
5-[(2R,6R)-2-methyl-6-[[(2-phenyl-4-pyridinyl)amino]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007158
5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 147635335
5-[(2R,6R)-2-(5-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 151212452
5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 151459388
(2R,6R)-N-[(2-amino-6-bromophenyl)methyl]-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carboxamide
CID 153540368
(2R,6R)-N-[2-(2-amino-6-bromophenyl)ethyl]-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carboxamide
CID 153540383

Frequently Asked Questions

What is the IUPAC name of 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol?
The IUPAC name of 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol (CID 158461540) is 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol.
What is the SMILES notation for 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol?
The canonical SMILES for 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CO)O1.C[C@@H]1CNC[C@H](CO)O1.N#Cc1ccc(Br)c2cccnc12.
What is the InChIKey of 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol?
The InChIKey is HFFUDQAKQLAALD-VXVZYEIFSA-N. The full InChI is InChI=1S/C16H17N3O2.C10H5BrN2.C6H13NO2/c1-11-8-19(9-13(10-20)21-11)15-5-4-12(7-17)16-14(15)3-2-6-18-16;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;1-5-2-7-3-6(4-8)9-5/h2-6,11,13,20H,8-10H2,1H3;1-5H;5-8H,2-4H2,1H3/t11-,13-;;5-,6-/m1.1/s1.
What are the key properties of 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol?
5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol has a molecular weight of 647.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoquinoline-8-carbonitrile;5-[(2R,6R)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile;[(2R,6R)-6-methylmorpholin-2-yl]methanol is sourced from PubChem (CID 158461540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).