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

C17H26N2O — CID 46225283

IUPAC1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]heptan-1-one
SMILESCCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/m1/s1
InChIKeyGKIQQXJIBCSBLZ-MLGOLLRUSA-N
MW274.41 g/mol
LogP4.10
Rot. Bonds5

About 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

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 (PubChem CID 46225283) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]heptan-1-one
PubChem CID46225283
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]heptan-1-one
SMILESCCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/m1/s1
InChIKeyGKIQQXJIBCSBLZ-MLGOLLRUSA-N
XLogP4.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of 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?
The InChIKey is GKIQQXJIBCSBLZ-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H26N2O/c1-5-6-7-8-9-14(20)19-13-10-12-16(17(12,3)4)15(13)11(2)18-19/h12,16H,5-10H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 274.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46225283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).