3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C24H28N4O2 — CID 67278297

IUPAC3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC1CCCCC1n1c(=O)n(CCCOc2ccccc2)c2cnc3[nH]ccc3c21
InChIInChI=1S/C24H28N4O2/c1-17-8-5-6-11-20(17)28-22-19-12-13-25-23(19)26-16-21(22)27(24(28)29)14-7-15-30-18-9-3-2-4-10-18/h2-4,9-10,12-13,16-17,20H,5-8,11,14-15H2,1H3,(H,25,26)
InChIKeyWPWZZYAMKQEUGH-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.90
Rot. Bonds6

About 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67278297) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67278297
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC1CCCCC1n1c(=O)n(CCCOc2ccccc2)c2cnc3[nH]ccc3c21
InChIInChI=1S/C24H28N4O2/c1-17-8-5-6-11-20(17)28-22-19-12-13-25-23(19)26-16-21(22)27(24(28)29)14-7-15-30-18-9-3-2-4-10-18/h2-4,9-10,12-13,16-17,20H,5-8,11,14-15H2,1H3,(H,25,26)
InChIKeyWPWZZYAMKQEUGH-UHFFFAOYSA-N
XLogP4.90
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67278297) is 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CC1CCCCC1n1c(=O)n(CCCOc2ccccc2)c2cnc3[nH]ccc3c21.
What is the InChIKey of 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is WPWZZYAMKQEUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-8-5-6-11-20(17)28-22-19-12-13-25-23(19)26-16-21(22)27(24(28)29)14-7-15-30-18-9-3-2-4-10-18/h2-4,9-10,12-13,16-17,20H,5-8,11,14-15H2,1H3,(H,25,26).
What are the key properties of 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 404.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67278297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).