(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate

C24H30N2O2 — CID 607874

IUPAC(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate
SMILESCCN1c2ccccc2C23CCN4CC=CC5(CC(COC(C)=O)C12C5C)C43
InChIInChI=1S/C24H30N2O2/c1-4-26-20-9-6-5-8-19(20)23-11-13-25-12-7-10-22(21(23)25)14-18(15-28-17(3)27)24(23,26)16(22)2/h5-10,16,18,21H,4,11-15H2,1-3H3
InChIKeySSECSYZNGMWCLE-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.37
Rot. Bonds3

About (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate

(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate (PubChem CID 607874) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate.

Molecular Properties

Compound Name(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate
PubChem CID607874
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate
SMILESCCN1c2ccccc2C23CCN4CC=CC5(CC(COC(C)=O)C12C5C)C43
InChIInChI=1S/C24H30N2O2/c1-4-26-20-9-6-5-8-19(20)23-11-13-25-12-7-10-22(21(23)25)14-18(15-28-17(3)27)24(23,26)16(22)2/h5-10,16,18,21H,4,11-15H2,1-3H3
InChIKeySSECSYZNGMWCLE-UHFFFAOYSA-N
XLogP3.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,9R,10R,12R,19S,20R)-8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl]methyl acetate
CID 101287829
methyl (1R,9R,10R,12R,19S,20S)-8-hydroxy-20-methyl-16-aza-8-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 163175495
methyl (1R,10R,12R,19S,20S)-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene-10-carboxylate
CID 162417543
dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate
CID 11973141
(1S,9S,10R,12S,19S)-10,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraene
CID 22216588
2,2,2-trichloroethyl (1S,9S,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-8-carboxylate
CID 10939405
[(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate
CID 14482785
[(1R,9S,10S,12S,19S,20R)-8,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-10-yl]methanol
CID 177464352
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 67770098
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylic acid
CID 162918222

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate?
The IUPAC name of (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate (CID 607874) is (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate.
What is the SMILES notation for (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate?
The canonical SMILES for (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate is CCN1c2ccccc2C23CCN4CC=CC5(CC(COC(C)=O)C12C5C)C43.
What is the InChIKey of (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate?
The InChIKey is SSECSYZNGMWCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-4-26-20-9-6-5-8-19(20)23-11-13-25-12-7-10-22(21(23)25)14-18(15-28-17(3)27)24(23,26)16(22)2/h5-10,16,18,21H,4,11-15H2,1-3H3.
What are the key properties of (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate?
(8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate has a molecular weight of 378.52 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-20-methyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6,13-tetraen-10-yl)methyl acetate is sourced from PubChem (CID 607874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).