(2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine

C23H28N4 — CID 58911231

IUPAC(2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine
SMILESC[C@@H]1CN(c2cccc(/C=C3\CCCN=C3c3cccnc3)c2)[C@@H](C)CN1
InChIInChI=1S/C23H28N4/c1-17-16-27(18(2)14-26-17)22-9-3-6-19(13-22)12-20-7-5-11-25-23(20)21-8-4-10-24-15-21/h3-4,6,8-10,12-13,15,17-18,26H,5,7,11,14,16H2,1-2H3/b20-12+/t17-,18+/m1/s1
InChIKeyGZBCICMOAWSCLG-SLCIEKFFSA-N
MW360.51 g/mol
LogP3.93
Rot. Bonds3

About (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine

(2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine (PubChem CID 58911231) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine
PubChem CID58911231
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name(2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine
SMILESC[C@@H]1CN(c2cccc(/C=C3\CCCN=C3c3cccnc3)c2)[C@@H](C)CN1
InChIInChI=1S/C23H28N4/c1-17-16-27(18(2)14-26-17)22-9-3-6-19(13-22)12-20-7-5-11-25-23(20)21-8-4-10-24-15-21/h3-4,6,8-10,12-13,15,17-18,26H,5,7,11,14,16H2,1-2H3/b20-12+/t17-,18+/m1/s1
InChIKeyGZBCICMOAWSCLG-SLCIEKFFSA-N
XLogP3.93
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine
CID 58911166
3-[(5E)-5-[(4-methylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 11550686
3-[(5E)-5-[[3-(2-methoxyphenyl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 24877523
3-[(5E)-5-[(4-phenylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 161148903
3-[5-[[3-(2-propan-2-yloxyphenyl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 67337491
3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
CID 46703198
7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
CID 67024548
1-[(1R,4R)-5-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 58911168
3-[5-[(4-fluoro-3-phenylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 67338026
3-[5-[[3-(2,4-difluorophenyl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 67339439
6-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-3H-1,3-benzoxazol-2-one
CID 58911203
2,2,2-trifluoro-1-[4-[4-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]-2,3-dihydropyrazin-1-yl]ethanone
CID 88961397

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine?
The IUPAC name of (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine (CID 58911231) is (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine.
What is the SMILES notation for (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine?
The canonical SMILES for (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine is C[C@@H]1CN(c2cccc(/C=C3\CCCN=C3c3cccnc3)c2)[C@@H](C)CN1.
What is the InChIKey of (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine?
The InChIKey is GZBCICMOAWSCLG-SLCIEKFFSA-N. The full InChI is InChI=1S/C23H28N4/c1-17-16-27(18(2)14-26-17)22-9-3-6-19(13-22)12-20-7-5-11-25-23(20)21-8-4-10-24-15-21/h3-4,6,8-10,12-13,15,17-18,26H,5,7,11,14,16H2,1-2H3/b20-12+/t17-,18+/m1/s1.
What are the key properties of (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine?
(2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine has a molecular weight of 360.51 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethyl-1-[3-[(E)-(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]phenyl]piperazine is sourced from PubChem (CID 58911231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).