(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one

C21H30N2O3S — CID 134926428

IUPAC(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
SMILESCCN[C@H](Cc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C21H30N2O3S/c1-4-22-17(12-15-8-6-5-7-9-15)19(24)23-18-13-16-10-11-21(18,20(16,2)3)14-27(23,25)26/h5-9,16-18,22H,4,10-14H2,1-3H3/t16-,17+,18-,21-/m0/s1
InChIKeyBPDIYIPGDCXYRT-NYUBLWNDSA-N
MW390.55 g/mol
LogP2.57
Rot. Bonds5

About (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one

(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one (PubChem CID 134926428) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
PubChem CID134926428
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one
SMILESCCN[C@H](Cc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C21H30N2O3S/c1-4-22-17(12-15-8-6-5-7-9-15)19(24)23-18-13-16-10-11-21(18,20(16,2)3)14-27(23,25)26/h5-9,16-18,22H,4,10-14H2,1-3H3/t16-,17+,18-,21-/m0/s1
InChIKeyBPDIYIPGDCXYRT-NYUBLWNDSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one?
The IUPAC name of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one (CID 134926428) is (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one is CCN[C@H](Cc1ccccc1)C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one?
The InChIKey is BPDIYIPGDCXYRT-NYUBLWNDSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-4-22-17(12-15-8-6-5-7-9-15)19(24)23-18-13-16-10-11-21(18,20(16,2)3)14-27(23,25)26/h5-9,16-18,22H,4,10-14H2,1-3H3/t16-,17+,18-,21-/m0/s1.
What are the key properties of (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one?
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one has a molecular weight of 390.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-(ethylamino)-3-phenylpropan-1-one is sourced from PubChem (CID 134926428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).