(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide

C28H34N4O3 — CID 142894401

IUPAC(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide
SMILESCC/C=C(\C=C/CN(C)C)C(=O)NC1CCN2c3c(cccc31)C(=O)NC2c1ccc(OC)cc1
InChIInChI=1S/C28H34N4O3/c1-5-8-20(9-7-17-31(2)3)27(33)29-24-16-18-32-25-22(24)10-6-11-23(25)28(34)30-26(32)19-12-14-21(35-4)15-13-19/h6-15,24,26H,5,16-18H2,1-4H3,(H,29,33)(H,30,34)/b9-7-,20-8+
InChIKeyFDLGTBXPRQYFPV-IYINNFOMSA-N
MW474.61 g/mol
LogP3.96
Rot. Bonds8

About (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide

(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide (PubChem CID 142894401) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide
PubChem CID142894401
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide
SMILESCC/C=C(\C=C/CN(C)C)C(=O)NC1CCN2c3c(cccc31)C(=O)NC2c1ccc(OC)cc1
InChIInChI=1S/C28H34N4O3/c1-5-8-20(9-7-17-31(2)3)27(33)29-24-16-18-32-25-22(24)10-6-11-23(25)28(34)30-26(32)19-12-14-21(35-4)15-13-19/h6-15,24,26H,5,16-18H2,1-4H3,(H,29,33)(H,30,34)/b9-7-,20-8+
InChIKeyFDLGTBXPRQYFPV-IYINNFOMSA-N
XLogP3.96
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide?
The IUPAC name of (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide (CID 142894401) is (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide.
What is the SMILES notation for (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide?
The canonical SMILES for (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide is CC/C=C(\C=C/CN(C)C)C(=O)NC1CCN2c3c(cccc31)C(=O)NC2c1ccc(OC)cc1.
What is the InChIKey of (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide?
The InChIKey is FDLGTBXPRQYFPV-IYINNFOMSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-8-20(9-7-17-31(2)3)27(33)29-24-16-18-32-25-22(24)10-6-11-23(25)28(34)30-26(32)19-12-14-21(35-4)15-13-19/h6-15,24,26H,5,16-18H2,1-4H3,(H,29,33)(H,30,34)/b9-7-,20-8+.
What are the key properties of (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide?
(E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide has a molecular weight of 474.61 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-3-(dimethylamino)prop-1-enyl]-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]pent-2-enamide is sourced from PubChem (CID 142894401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).