5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile

C25H33N5O — CID 118007104

IUPAC5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCC(N3CCCC3)CC2)O1
InChIInChI=1S/C25H33N5O/c1-19-16-30(24-7-6-20(15-26)25-23(24)5-4-10-27-25)18-22(31-19)17-28-13-8-21(9-14-28)29-11-2-3-12-29/h4-7,10,19,21-22H,2-3,8-9,11-14,16-18H2,1H3/t19-,22-/m1/s1
InChIKeyMVIRVLSEMZVDHQ-DENIHFKCSA-N
MW419.57 g/mol
LogP3.26
Rot. Bonds4

About 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118007104) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118007104
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCC(N3CCCC3)CC2)O1
InChIInChI=1S/C25H33N5O/c1-19-16-30(24-7-6-20(15-26)25-23(24)5-4-10-27-25)18-22(31-19)17-28-13-8-21(9-14-28)29-11-2-3-12-29/h4-7,10,19,21-22H,2-3,8-9,11-14,16-18H2,1H3/t19-,22-/m1/s1
InChIKeyMVIRVLSEMZVDHQ-DENIHFKCSA-N
XLogP3.26
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 118007104) is 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H](CN2CCC(N3CCCC3)CC2)O1.
What is the InChIKey of 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is MVIRVLSEMZVDHQ-DENIHFKCSA-N. The full InChI is InChI=1S/C25H33N5O/c1-19-16-30(24-7-6-20(15-26)25-23(24)5-4-10-27-25)18-22(31-19)17-28-13-8-21(9-14-28)29-11-2-3-12-29/h4-7,10,19,21-22H,2-3,8-9,11-14,16-18H2,1H3/t19-,22-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-methyl-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118007104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).