methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate

C17H24N2O3 — CID 3823122

IUPACmethyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate
SMILESCOC(=O)CCCCC(=O)n1nc(C)c2c1CC1C2C1(C)C
InChIInChI=1S/C17H24N2O3/c1-10-15-12(9-11-16(15)17(11,2)3)19(18-10)13(20)7-5-6-8-14(21)22-4/h11,16H,5-9H2,1-4H3
InChIKeyIRGCQFZBTVVNSX-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.86
Rot. Bonds5

About methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate

methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate (PubChem CID 3823122) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate
PubChem CID3823122
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate
SMILESCOC(=O)CCCCC(=O)n1nc(C)c2c1CC1C2C1(C)C
InChIInChI=1S/C17H24N2O3/c1-10-15-12(9-11-16(15)17(11,2)3)19(18-10)13(20)7-5-6-8-14(21)22-4/h11,16H,5-9H2,1-4H3
InChIKeyIRGCQFZBTVVNSX-UHFFFAOYSA-N
XLogP2.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate with MolForge

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Related Compounds

4,6-dimethyl-5-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]pyran-2-one
CID 660025
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]heptan-1-one
CID 46225283
[3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
CID 73815511
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 928587
[(1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 1929543
[3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)methanone
CID 3817243
[(1R,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 5605071
[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 10981943
[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 11143546
[(1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 11901469
(3-((Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropyl)((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)methanone
CID 16411738
[3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 72173793

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate?
The IUPAC name of methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate (CID 3823122) is methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate.
What is the SMILES notation for methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate?
The canonical SMILES for methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate is COC(=O)CCCCC(=O)n1nc(C)c2c1CC1C2C1(C)C.
What is the InChIKey of methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate?
The InChIKey is IRGCQFZBTVVNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-10-15-12(9-11-16(15)17(11,2)3)19(18-10)13(20)7-5-6-8-14(21)22-4/h11,16H,5-9H2,1-4H3.
What are the key properties of methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate?
methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate has a molecular weight of 304.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-6-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)hexanoate is sourced from PubChem (CID 3823122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).