12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C17H22N4O2 — CID 110188847

IUPAC12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCn1c(=O)c2c(C)nc(CC)n2c2nc(OCC)ccc21
InChIInChI=1S/C17H22N4O2/c1-5-10-20-12-8-9-14(23-7-3)19-16(12)21-13(6-2)18-11(4)15(21)17(20)22/h8-9H,5-7,10H2,1-4H3
InChIKeyATYYMKMQGXODMY-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.72
Rot. Bonds5

About 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110188847) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110188847
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCCCn1c(=O)c2c(C)nc(CC)n2c2nc(OCC)ccc21
InChIInChI=1S/C17H22N4O2/c1-5-10-20-12-8-9-14(23-7-3)19-16(12)21-13(6-2)18-11(4)15(21)17(20)22/h8-9H,5-7,10H2,1-4H3
InChIKeyATYYMKMQGXODMY-UHFFFAOYSA-N
XLogP2.72
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

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Related Compounds

8-[3-[4-[2-(dipropylamino)ethyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173232
8-cyclohexyl-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 10291025
8-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110173116
3-ethyl-12-methoxy-5-methyl-8-[3-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173217
3-ethyl-12-methoxy-5-methyl-8-[3-[4-(1-phenylethyl)piperazine-1,4-diium-1-yl]propyl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173130
8-[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one dichloride
CID 110173203
8-[3-(4-benzyl-1-methylpiperidin-1-ium-1-yl)propyl]-3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one iodide
CID 110173364
3-ethyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24802718
12-ethoxy-8-ethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 110188611
3-ethyl-8-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173169
7-chloro-3-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173657
8-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-ethyl-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10-tetraene-7,12-dione
CID 110173140

Frequently Asked Questions

What is the IUPAC name of 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110188847) is 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CCCn1c(=O)c2c(C)nc(CC)n2c2nc(OCC)ccc21.
What is the InChIKey of 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is ATYYMKMQGXODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-5-10-20-12-8-9-14(23-7-3)19-16(12)21-13(6-2)18-11(4)15(21)17(20)22/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 314.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethoxy-3-ethyl-5-methyl-8-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110188847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).