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

C18H20N2O3 — CID 660025

IUPAC4,6-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
SMILESCc1cc(=O)oc(C)c1C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C18H20N2O3/c1-8-6-13(21)23-10(3)14(8)17(22)20-12-7-11-16(18(11,4)5)15(12)9(2)19-20/h6,11,16H,7H2,1-5H3/t11-,16-/m1/s1
InChIKeyHWCVSRBMTHAIJC-BDJLRTHQSA-N
MW312.37 g/mol
LogP2.75
Rot. Bonds1

About 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

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 (PubChem CID 660025) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6-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
PubChem CID660025
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4,6-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
SMILESCc1cc(=O)oc(C)c1C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C
InChIInChI=1S/C18H20N2O3/c1-8-6-13(21)23-10(3)14(8)17(22)20-12-7-11-16(18(11,4)5)15(12)9(2)19-20/h6,11,16H,7H2,1-5H3/t11-,16-/m1/s1
InChIKeyHWCVSRBMTHAIJC-BDJLRTHQSA-N
XLogP2.75
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)oc(C)c1C(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C.
What is the InChIKey of 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?
The InChIKey is HWCVSRBMTHAIJC-BDJLRTHQSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-8-6-13(21)23-10(3)14(8)17(22)20-12-7-11-16(18(11,4)5)15(12)9(2)19-20/h6,11,16H,7H2,1-5H3/t11-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 312.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 660025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).