5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C23H20BrN5O — CID 151459388

IUPAC5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C2=NCc3ccc(Br)cc3N2)O1
InChIInChI=1S/C23H20BrN5O/c1-14-12-29(20-7-5-15(10-25)22-18(20)3-2-8-26-22)13-21(30-14)23-27-11-16-4-6-17(24)9-19(16)28-23/h2-9,14,21H,11-13H2,1H3,(H,27,28)/t14-,21-/m1/s1
InChIKeyPIDBIZFBLXGVBQ-SPLOXXLWSA-N
MW462.35 g/mol
LogP4.49
Rot. Bonds2

About 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 151459388) has the molecular formula C23H20BrN5O and a molecular weight of 462.35 g/mol. Its IUPAC name is 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID151459388
Molecular FormulaC23H20BrN5O
Molecular Weight462.35 g/mol
Exact Mass461.09
IUPAC Name5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C2=NCc3ccc(Br)cc3N2)O1
InChIInChI=1S/C23H20BrN5O/c1-14-12-29(20-7-5-15(10-25)22-18(20)3-2-8-26-22)13-21(30-14)23-27-11-16-4-6-17(24)9-19(16)28-23/h2-9,14,21H,11-13H2,1H3,(H,27,28)/t14-,21-/m1/s1
InChIKeyPIDBIZFBLXGVBQ-SPLOXXLWSA-N
XLogP4.49
TPSA73.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 151459388) is 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C2=NCc3ccc(Br)cc3N2)O1.
What is the InChIKey of 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is PIDBIZFBLXGVBQ-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H20BrN5O/c1-14-12-29(20-7-5-15(10-25)22-18(20)3-2-8-26-22)13-21(30-14)23-27-11-16-4-6-17(24)9-19(16)28-23/h2-9,14,21H,11-13H2,1H3,(H,27,28)/t14-,21-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 462.35 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-(7-bromo-1,4-dihydroquinazolin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 151459388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).