1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone

C16H26N4O — CID 144701835

IUPAC1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESC/N=C(/C=C\C1=CC[C@@H](C)CN1C(C)=O)N1CCNCC1
InChIInChI=1S/C16H26N4O/c1-13-4-5-15(20(12-13)14(2)21)6-7-16(17-3)19-10-8-18-9-11-19/h5-7,13,18H,4,8-12H2,1-3H3/b7-6-,17-16-/t13-/m1/s1
InChIKeyQAMPXELKBSASIU-SAGFPDADSA-N
MW290.41 g/mol
LogP1.25
Rot. Bonds2

About 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone

1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 144701835) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID144701835
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESC/N=C(/C=C\C1=CC[C@@H](C)CN1C(C)=O)N1CCNCC1
InChIInChI=1S/C16H26N4O/c1-13-4-5-15(20(12-13)14(2)21)6-7-16(17-3)19-10-8-18-9-11-19/h5-7,13,18H,4,8-12H2,1-3H3/b7-6-,17-16-/t13-/m1/s1
InChIKeyQAMPXELKBSASIU-SAGFPDADSA-N
XLogP1.25
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone (CID 144701835) is 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone is C/N=C(/C=C\C1=CC[C@@H](C)CN1C(C)=O)N1CCNCC1.
What is the InChIKey of 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is QAMPXELKBSASIU-SAGFPDADSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13-4-5-15(20(12-13)14(2)21)6-7-16(17-3)19-10-8-18-9-11-19/h5-7,13,18H,4,8-12H2,1-3H3/b7-6-,17-16-/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-6-[(Z)-3-methylimino-3-piperazin-1-ylprop-1-enyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 144701835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).