13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C28H34N4O3 — CID 68933000

IUPAC13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(CC)C(=O)N(CCCN(C)C)C(=O)N1C3c1ccccc1
InChIInChI=1S/C28H34N4O3/c1-5-28-18-22-21-17-20(35-6-2)13-14-23(21)29-24(22)25(19-11-8-7-9-12-19)32(28)27(34)31(26(28)33)16-10-15-30(3)4/h7-9,11-14,17,25,29H,5-6,10,15-16,18H2,1-4H3
InChIKeyRTKBCHWTXVWABU-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.58
Rot. Bonds8

About 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68933000) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68933000
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCOc1ccc2[nH]c3c(c2c1)CC1(CC)C(=O)N(CCCN(C)C)C(=O)N1C3c1ccccc1
InChIInChI=1S/C28H34N4O3/c1-5-28-18-22-21-17-20(35-6-2)13-14-23(21)29-24(22)25(19-11-8-7-9-12-19)32(28)27(34)31(26(28)33)16-10-15-30(3)4/h7-9,11-14,17,25,29H,5-6,10,15-16,18H2,1-4H3
InChIKeyRTKBCHWTXVWABU-UHFFFAOYSA-N
XLogP4.58
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68933000) is 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCOc1ccc2[nH]c3c(c2c1)CC1(CC)C(=O)N(CCCN(C)C)C(=O)N1C3c1ccccc1.
What is the InChIKey of 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is RTKBCHWTXVWABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-28-18-22-21-17-20(35-6-2)13-14-23(21)29-24(22)25(19-11-8-7-9-12-19)32(28)27(34)31(26(28)33)16-10-15-30(3)4/h7-9,11-14,17,25,29H,5-6,10,15-16,18H2,1-4H3.
What are the key properties of 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 474.61 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(dimethylamino)propyl]-4-ethoxy-15-ethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68933000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).