(13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione

C26H34N4O2 — CID 86292233

IUPAC(13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
SMILESCCN(c1cccc2c1C/C=C/CCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCNCC1
InChIInChI=1S/C26H34N4O2/c1-3-30(20-12-14-27-15-13-20)24-11-7-10-22-21(24)9-6-4-5-8-19-16-18(2)29-26(32)23(19)17-28-25(22)31/h4,6-7,10-11,16,20,27H,3,5,8-9,12-15,17H2,1-2H3,(H,28,31)(H,29,32)/b6-4+
InChIKeyOKUFKPFKQQFJJN-GQCTYLIASA-N
MW434.58 g/mol
LogP3.24
Rot. Bonds3

About (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione

(13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione (PubChem CID 86292233) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione.

Molecular Properties

Compound Name(13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
PubChem CID86292233
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione
SMILESCCN(c1cccc2c1C/C=C/CCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCNCC1
InChIInChI=1S/C26H34N4O2/c1-3-30(20-12-14-27-15-13-20)24-11-7-10-22-21(24)9-6-4-5-8-19-16-18(2)29-26(32)23(19)17-28-25(22)31/h4,6-7,10-11,16,20,27H,3,5,8-9,12-15,17H2,1-2H3,(H,28,31)(H,29,32)/b6-4+
InChIKeyOKUFKPFKQQFJJN-GQCTYLIASA-N
XLogP3.24
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
The IUPAC name of (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione (CID 86292233) is (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione.
What is the SMILES notation for (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
The canonical SMILES for (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione is CCN(c1cccc2c1C/C=C/CCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCNCC1.
What is the InChIKey of (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
The InChIKey is OKUFKPFKQQFJJN-GQCTYLIASA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-30(20-12-14-27-15-13-20)24-11-7-10-22-21(24)9-6-4-5-8-19-16-18(2)29-26(32)23(19)17-28-25(22)31/h4,6-7,10-11,16,20,27H,3,5,8-9,12-15,17H2,1-2H3,(H,28,31)(H,29,32)/b6-4+.
What are the key properties of (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione?
(13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione has a molecular weight of 434.58 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-17-[ethyl(piperidin-4-yl)amino]-8-methyl-3,7-diazatricyclo[14.4.0.05,10]icosa-1(16),5(10),8,13,17,19-hexaene-2,6-dione is sourced from PubChem (CID 86292233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).