(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one

C35H48N2O8 — CID 71502335

IUPAC(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CCCN2CCCN(CCCC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C35H48N2O8/c1-40-30-22-26(23-31(41-2)34(30)44-5)12-14-28(38)10-7-16-36-18-9-19-37(21-20-36)17-8-11-29(39)15-13-27-24-32(42-3)35(45-6)33(25-27)43-4/h12-15,22-25H,7-11,16-21H2,1-6H3/b14-12+,15-13+
InChIKeyPTDGJAZMGQCTFX-QUMQEAAQSA-N
MW624.78 g/mol
LogP5.17
Rot. Bonds18

About (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one

(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one (PubChem CID 71502335) has the molecular formula C35H48N2O8 and a molecular weight of 624.78 g/mol. Its IUPAC name is (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
PubChem CID71502335
Molecular FormulaC35H48N2O8
Molecular Weight624.78 g/mol
Exact Mass624.34
IUPAC Name(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
SMILESCOc1cc(/C=C/C(=O)CCCN2CCCN(CCCC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C35H48N2O8/c1-40-30-22-26(23-31(41-2)34(30)44-5)12-14-28(38)10-7-16-36-18-9-19-37(21-20-36)17-8-11-29(39)15-13-27-24-32(42-3)35(45-6)33(25-27)43-4/h12-15,22-25H,7-11,16-21H2,1-6H3/b14-12+,15-13+
InChIKeyPTDGJAZMGQCTFX-QUMQEAAQSA-N
XLogP5.17
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(E)-5-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 6437941
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
(2E,4E)-N-ethyl-N-[3-[4-[3-[ethyl-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]propyl]piperazin-1-yl]propyl]-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienamide
CID 18518195
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3,4,5-trimethoxy-N-[3-[4-[3-[(3,4,5-trimethoxyphenyl)sulfonylamino]propyl]-1,4-diazepan-1-yl]propyl]benzenesulfonamide
CID 15728778
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
The IUPAC name of (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one (CID 71502335) is (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one.
What is the SMILES notation for (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
The canonical SMILES for (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one is COc1cc(/C=C/C(=O)CCCN2CCCN(CCCC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
The InChIKey is PTDGJAZMGQCTFX-QUMQEAAQSA-N. The full InChI is InChI=1S/C35H48N2O8/c1-40-30-22-26(23-31(41-2)34(30)44-5)12-14-28(38)10-7-16-36-18-9-19-37(21-20-36)17-8-11-29(39)15-13-27-24-32(42-3)35(45-6)33(25-27)43-4/h12-15,22-25H,7-11,16-21H2,1-6H3/b14-12+,15-13+.
What are the key properties of (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one?
(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one has a molecular weight of 624.78 g/mol, XLogP of 5.17, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one is sourced from PubChem (CID 71502335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).