(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide

C39H53N3O6 — CID 20592583

IUPAC(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide
SMILESCOc1cc2c(cc1OC)C(C)(C)C(/C=C/C(=O)NCCCN(C)CCCNC(=O)/C=C/C1Cc3cc(OC)c(OC)cc3C1(C)C)=C2
InChIInChI=1S/C39H53N3O6/c1-38(2)28(20-26-22-32(45-6)34(47-8)24-30(26)38)12-14-36(43)40-16-10-18-42(5)19-11-17-41-37(44)15-13-29-21-27-23-33(46-7)35(48-9)25-31(27)39(29,3)4/h12-15,20,22-25,29H,10-11,16-19,21H2,1-9H3,(H,40,43)(H,41,44)/b14-12+,15-13+
InChIKeyQPUBVBHJVYCBHZ-QUMQEAAQSA-N
MW659.87 g/mol
LogP5.60
Rot. Bonds16

About (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide

(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide (PubChem CID 20592583) has the molecular formula C39H53N3O6 and a molecular weight of 659.87 g/mol. Its IUPAC name is (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide
PubChem CID20592583
Molecular FormulaC39H53N3O6
Molecular Weight659.87 g/mol
Exact Mass659.39
IUPAC Name(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide
SMILESCOc1cc2c(cc1OC)C(C)(C)C(/C=C/C(=O)NCCCN(C)CCCNC(=O)/C=C/C1Cc3cc(OC)c(OC)cc3C1(C)C)=C2
InChIInChI=1S/C39H53N3O6/c1-38(2)28(20-26-22-32(45-6)34(47-8)24-30(26)38)12-14-36(43)40-16-10-18-42(5)19-11-17-41-37(44)15-13-29-21-27-23-33(46-7)35(48-9)25-31(27)39(29,3)4/h12-15,20,22-25,29H,10-11,16-19,21H2,1-9H3,(H,40,43)(H,41,44)/b14-12+,15-13+
InChIKeyQPUBVBHJVYCBHZ-QUMQEAAQSA-N
XLogP5.60
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-(5,6-Dimethoxy-indan-1-yl)-ethyl]-acetamide
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3-(3,4-dimethoxyphenyl)-N-(3-{[3-(3,4-dimethoxyphenyl)acryloyl]amino}propyl)acrylamide
CID 5736936
(Z)-3-(2-methoxyphenyl)-N-(3-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)prop-2-enamide
CID 44406970
(E)-3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 44217705
N-benzyl-2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)acetamide
CID 25145904
(E)-3-(6,7-dimethoxy-3,4-dihydronaphthalen-2-yl)-N-octylprop-2-enamide
CID 44217706
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
CID 46190730
N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 46886420
N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide
CID 46886421
N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1,2,2,5,5-pentamethylpyrrole-3-carboxamide
CID 46886424
(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 171353216
(8S,9S,10R,13S,14S,17S)-N-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 171357730

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide (CID 20592583) is (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide is COc1cc2c(cc1OC)C(C)(C)C(/C=C/C(=O)NCCCN(C)CCCNC(=O)/C=C/C1Cc3cc(OC)c(OC)cc3C1(C)C)=C2.
What is the InChIKey of (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide?
The InChIKey is QPUBVBHJVYCBHZ-QUMQEAAQSA-N. The full InChI is InChI=1S/C39H53N3O6/c1-38(2)28(20-26-22-32(45-6)34(47-8)24-30(26)38)12-14-36(43)40-16-10-18-42(5)19-11-17-41-37(44)15-13-29-21-27-23-33(46-7)35(48-9)25-31(27)39(29,3)4/h12-15,20,22-25,29H,10-11,16-19,21H2,1-9H3,(H,40,43)(H,41,44)/b14-12+,15-13+.
What are the key properties of (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide?
(E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide has a molecular weight of 659.87 g/mol, XLogP of 5.60, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,6-dimethoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)-N-[3-[3-[[(E)-3-(5,6-dimethoxy-1,1-dimethylinden-2-yl)prop-2-enoyl]amino]propyl-methylamino]propyl]prop-2-enamide is sourced from PubChem (CID 20592583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).