1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

C28H44N4O3 — CID 133073158

IUPAC1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21
InChIInChI=1S/C28H44N4O3/c1-22(2)29-14-9-15-32(27(33)21-35-3)26-13-8-7-10-23(26)18-30(17-16-29)28(34)24-19-31(20-24)25-11-5-4-6-12-25/h7-8,10,13,22,24-25H,4-6,9,11-12,14-21H2,1-3H3
InChIKeyKAHDTOPNBAHXFE-UHFFFAOYSA-N
MW484.69 g/mol
LogP3.37
Rot. Bonds5

About 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone

1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (PubChem CID 133073158) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
PubChem CID133073158
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Name1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21
InChIInChI=1S/C28H44N4O3/c1-22(2)29-14-9-15-32(27(33)21-35-3)26-13-8-7-10-23(26)18-30(17-16-29)28(34)24-19-31(20-24)25-11-5-4-6-12-25/h7-8,10,13,22,24-25H,4-6,9,11-12,14-21H2,1-3H3
InChIKeyKAHDTOPNBAHXFE-UHFFFAOYSA-N
XLogP3.37
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[14-chloro-9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-2-methoxyethanone
CID 133073682
1-[9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 110065613
1-[2-(4-fluorophenyl)ethyl]-4-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyrrolidin-2-one
CID 110063912
2-methoxy-1-[9-[2-(4-methoxyphenyl)sulfonylacetyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110063896
1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
CID 110071939
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
CID 110068653
4-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 110063895
3-(3-fluorophenoxy)-1-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]propan-1-one
CID 110074474
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
5-[3-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-oxopropyl]-1,3-dimethylbenzimidazol-2-one
CID 133071059
1-[3-cyclohexyl-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110073019
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972

Frequently Asked Questions

What is the IUPAC name of 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone (CID 133073158) is 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2CN(C3CCCCC3)C2)Cc2ccccc21.
What is the InChIKey of 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
The InChIKey is KAHDTOPNBAHXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-22(2)29-14-9-15-32(27(33)21-35-3)26-13-8-7-10-23(26)18-30(17-16-29)28(34)24-19-31(20-24)25-11-5-4-6-12-25/h7-8,10,13,22,24-25H,4-6,9,11-12,14-21H2,1-3H3.
What are the key properties of 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone?
1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone has a molecular weight of 484.69 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone is sourced from PubChem (CID 133073158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).