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

C26H29N5O — CID 118006929

IUPAC5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccccc3)CC2)O1
InChIInChI=1S/C26H29N5O/c1-20-17-31(25-10-9-21(16-27)26-24(25)8-5-11-28-26)19-23(32-20)18-29-12-14-30(15-13-29)22-6-3-2-4-7-22/h2-11,20,23H,12-15,17-19H2,1H3/t20-,23+/m1/s1
InChIKeyPIHXTFCYEHJVKI-OFNKIYASSA-N
MW427.55 g/mol
LogP3.52
Rot. Bonds4

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

5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 118006929) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
PubChem CID118006929
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccccc3)CC2)O1
InChIInChI=1S/C26H29N5O/c1-20-17-31(25-10-9-21(16-27)26-24(25)8-5-11-28-26)19-23(32-20)18-29-12-14-30(15-13-29)22-6-3-2-4-7-22/h2-11,20,23H,12-15,17-19H2,1H3/t20-,23+/m1/s1
InChIKeyPIHXTFCYEHJVKI-OFNKIYASSA-N
XLogP3.52
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile (CID 118006929) is 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccccc3)CC2)O1.
What is the InChIKey of 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is PIHXTFCYEHJVKI-OFNKIYASSA-N. The full InChI is InChI=1S/C26H29N5O/c1-20-17-31(25-10-9-21(16-27)26-24(25)8-5-11-28-26)19-23(32-20)18-29-12-14-30(15-13-29)22-6-3-2-4-7-22/h2-11,20,23H,12-15,17-19H2,1H3/t20-,23+/m1/s1.
What are the key properties of 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 427.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-methyl-6-[(4-phenylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 118006929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).