(2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C17H22N2O2S — CID 134804527

IUPAC(2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)s1
InChIInChI=1S/C17H22N2O2S/c1-11-5-6-15(22-11)17(21)18-8-12-7-13(10-18)14-3-2-4-16(20)19(14)9-12/h5-6,12-14H,2-4,7-10H2,1H3/t12?,13?,14-/m1/s1
InChIKeyHMDLDWKQCHNHHJ-JXQTWKCFSA-N
MW318.44 g/mol
LogP2.53
Rot. Bonds1

About (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804527) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804527
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name(2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)s1
InChIInChI=1S/C17H22N2O2S/c1-11-5-6-15(22-11)17(21)18-8-12-7-13(10-18)14-3-2-4-16(20)19(14)9-12/h5-6,12-14H,2-4,7-10H2,1H3/t12?,13?,14-/m1/s1
InChIKeyHMDLDWKQCHNHHJ-JXQTWKCFSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-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 (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804527) is (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)s1.
What is the InChIKey of (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is HMDLDWKQCHNHHJ-JXQTWKCFSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-5-6-15(22-11)17(21)18-8-12-7-13(10-18)14-3-2-4-16(20)19(14)9-12/h5-6,12-14H,2-4,7-10H2,1H3/t12?,13?,14-/m1/s1.
What are the key properties of (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 318.44 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).