5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C25H31N5O2 — CID 118007504

IUPAC5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)N2CCC3(CCNCC3)CC2)O1
InChIInChI=1S/C25H31N5O2/c1-18-16-30(21-5-4-19(15-26)23-20(21)3-2-10-28-23)17-22(32-18)24(31)29-13-8-25(9-14-29)6-11-27-12-7-25/h2-5,10,18,22,27H,6-9,11-14,16-17H2,1H3/t18-,22-/m1/s1
InChIKeyVJZXGMBTLTXYMH-XMSQKQJNSA-N
MW433.56 g/mol
LogP2.69
Rot. Bonds2

About 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118007504) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118007504
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)N2CCC3(CCNCC3)CC2)O1
InChIInChI=1S/C25H31N5O2/c1-18-16-30(21-5-4-19(15-26)23-20(21)3-2-10-28-23)17-22(32-18)24(31)29-13-8-25(9-14-29)6-11-27-12-7-25/h2-5,10,18,22,27H,6-9,11-14,16-17H2,1H3/t18-,22-/m1/s1
InChIKeyVJZXGMBTLTXYMH-XMSQKQJNSA-N
XLogP2.69
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.69
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-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 118007504) is 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C(=O)N2CCC3(CCNCC3)CC2)O1.
What is the InChIKey of 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is VJZXGMBTLTXYMH-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18-16-30(21-5-4-19(15-26)23-20(21)3-2-10-28-23)17-22(32-18)24(31)29-13-8-25(9-14-29)6-11-27-12-7-25/h2-5,10,18,22,27H,6-9,11-14,16-17H2,1H3/t18-,22-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 433.56 g/mol, XLogP of 2.69, 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-(3,9-diazaspiro[5.5]undecane-3-carbonyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118007504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).