ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide

C34H58N4O2 — CID 142858823

IUPACethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide
SMILESC/C=C\C1=CC(C(=O)NC2CC(C)NC(C)(C)C2)=CC=C(/C=C/C(=O)NC2CC(C)NC(C)(C)C2)C1.CC.CC
InChIInChI=1S/C30H46N4O2.2C2H6/c1-8-9-23-16-22(11-13-27(35)31-25-14-20(2)33-29(4,5)18-25)10-12-24(17-23)28(36)32-26-15-21(3)34-30(6,7)19-26;2*1-2/h8-13,17,20-21,25-26,33-34H,14-16,18-19H2,1-7H3,(H,31,35)(H,32,36);2*1-2H3/b9-8-,13-11+;;
InChIKeyKVEMHWMSWBDFMN-WDWGOTMXSA-N
MW554.86 g/mol
LogP6.42
Rot. Bonds6

About ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide

ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 142858823) has the molecular formula C34H58N4O2 and a molecular weight of 554.86 g/mol. Its IUPAC name is ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Nameethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide
PubChem CID142858823
Molecular FormulaC34H58N4O2
Molecular Weight554.86 g/mol
Exact Mass554.46
IUPAC Nameethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide
SMILESC/C=C\C1=CC(C(=O)NC2CC(C)NC(C)(C)C2)=CC=C(/C=C/C(=O)NC2CC(C)NC(C)(C)C2)C1.CC.CC
InChIInChI=1S/C30H46N4O2.2C2H6/c1-8-9-23-16-22(11-13-27(35)31-25-14-20(2)33-29(4,5)18-25)10-12-24(17-23)28(36)32-26-15-21(3)34-30(6,7)19-26;2*1-2/h8-13,17,20-21,25-26,33-34H,14-16,18-19H2,1-7H3,(H,31,35)(H,32,36);2*1-2H3/b9-8-,13-11+;;
InChIKeyKVEMHWMSWBDFMN-WDWGOTMXSA-N
XLogP6.42
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide (CID 142858823) is ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide is C/C=C\C1=CC(C(=O)NC2CC(C)NC(C)(C)C2)=CC=C(/C=C/C(=O)NC2CC(C)NC(C)(C)C2)C1.CC.CC.
What is the InChIKey of ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is KVEMHWMSWBDFMN-WDWGOTMXSA-N. The full InChI is InChI=1S/C30H46N4O2.2C2H6/c1-8-9-23-16-22(11-13-27(35)31-25-14-20(2)33-29(4,5)18-25)10-12-24(17-23)28(36)32-26-15-21(3)34-30(6,7)19-26;2*1-2/h8-13,17,20-21,25-26,33-34H,14-16,18-19H2,1-7H3,(H,31,35)(H,32,36);2*1-2H3/b9-8-,13-11+;;.
What are the key properties of ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide?
ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 554.86 g/mol, XLogP of 6.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-3-oxo-3-[(2,2,6-trimethylpiperidin-4-yl)amino]prop-1-enyl]-6-[(Z)-prop-1-enyl]-N-(2,2,6-trimethylpiperidin-4-yl)cyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 142858823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).