18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione

C27H37N3O3 — CID 86343378

IUPAC18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione
SMILESCCN(c1cccc2c1CCCCCCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1
InChIInChI=1S/C27H37N3O3/c1-3-30(21-13-15-33-16-14-21)25-12-8-11-23-22(25)10-7-5-4-6-9-20-17-19(2)29-27(32)24(20)18-28-26(23)31/h8,11-12,17,21H,3-7,9-10,13-16,18H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyLGPNZHVZDHOBFZ-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.28
Rot. Bonds3

About 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione

18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione (PubChem CID 86343378) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione.

Molecular Properties

Compound Name18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione
PubChem CID86343378
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione
SMILESCCN(c1cccc2c1CCCCCCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1
InChIInChI=1S/C27H37N3O3/c1-3-30(21-13-15-33-16-14-21)25-12-8-11-23-22(25)10-7-5-4-6-9-20-17-19(2)29-27(32)24(20)18-28-26(23)31/h8,11-12,17,21H,3-7,9-10,13-16,18H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyLGPNZHVZDHOBFZ-UHFFFAOYSA-N
XLogP4.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione?
The IUPAC name of 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione (CID 86343378) is 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione.
What is the SMILES notation for 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione?
The canonical SMILES for 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione is CCN(c1cccc2c1CCCCCCc1cc(C)[nH]c(=O)c1CNC2=O)C1CCOCC1.
What is the InChIKey of 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione?
The InChIKey is LGPNZHVZDHOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-3-30(21-13-15-33-16-14-21)25-12-8-11-23-22(25)10-7-5-4-6-9-20-17-19(2)29-27(32)24(20)18-28-26(23)31/h8,11-12,17,21H,3-7,9-10,13-16,18H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione?
18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione has a molecular weight of 451.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[ethyl(oxan-4-yl)amino]-8-methyl-3,7-diazatricyclo[15.4.0.05,10]henicosa-1(17),5(10),8,18,20-pentaene-2,6-dione is sourced from PubChem (CID 86343378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).