(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one

C28H44N2O — CID 135211119

IUPAC(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one
SMILESC=C/C(C(=O)CC1CC=CC(C(=C)N)CC1)=C(\C=C(/C)N1CCCC(C)(C)CC1)CC
InChIInChI=1S/C28H44N2O/c1-7-24(19-21(3)30-17-10-15-28(5,6)16-18-30)26(8-2)27(31)20-23-11-9-12-25(14-13-23)22(4)29/h8-9,12,19,23,25H,2,4,7,10-11,13-18,20,29H2,1,3,5-6H3/b21-19+,26-24+
InChIKeyGDBMVXPECOSVSI-NGGVSRBESA-N
MW424.67 g/mol
LogP6.70
Rot. Bonds8

About (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one

(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one (PubChem CID 135211119) has the molecular formula C28H44N2O and a molecular weight of 424.67 g/mol. Its IUPAC name is (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one
PubChem CID135211119
Molecular FormulaC28H44N2O
Molecular Weight424.67 g/mol
Exact Mass424.35
IUPAC Name(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one
SMILESC=C/C(C(=O)CC1CC=CC(C(=C)N)CC1)=C(\C=C(/C)N1CCCC(C)(C)CC1)CC
InChIInChI=1S/C28H44N2O/c1-7-24(19-21(3)30-17-10-15-28(5,6)16-18-30)26(8-2)27(31)20-23-11-9-12-25(14-13-23)22(4)29/h8-9,12,19,23,25H,2,4,7,10-11,13-18,20,29H2,1,3,5-6H3/b21-19+,26-24+
InChIKeyGDBMVXPECOSVSI-NGGVSRBESA-N
XLogP6.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one (CID 135211119) is (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one is C=C/C(C(=O)CC1CC=CC(C(=C)N)CC1)=C(\C=C(/C)N1CCCC(C)(C)CC1)CC.
What is the InChIKey of (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one?
The InChIKey is GDBMVXPECOSVSI-NGGVSRBESA-N. The full InChI is InChI=1S/C28H44N2O/c1-7-24(19-21(3)30-17-10-15-28(5,6)16-18-30)26(8-2)27(31)20-23-11-9-12-25(14-13-23)22(4)29/h8-9,12,19,23,25H,2,4,7,10-11,13-18,20,29H2,1,3,5-6H3/b21-19+,26-24+.
What are the key properties of (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one?
(3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one has a molecular weight of 424.67 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[5-(1-aminoethenyl)cyclohept-3-en-1-yl]-6-(4,4-dimethylazepan-1-yl)-3-ethenyl-4-ethylhepta-3,5-dien-2-one is sourced from PubChem (CID 135211119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).