(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[methyl(prop-2-enyl)amino]pent-4-en-1-one

C19H30N2O3S — CID 102206528

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-[methyl(prop-2-enyl)amino]pent-4-en-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-[methyl(prop-2-enyl)amino]pent-4-en-1-one (PubChem CID 102206528) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 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-[methyl(prop-2-enyl)amino]pent-4-en-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-[methyl(prop-2-enyl)amino]pent-4-en-1-one
• PubChem CID: 102206528
• Molecular Formula: C19H30N2O3S
• Molecular Weight: 366.53 g/mol
• Exact Mass: 366.20
• 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-[methyl(prop-2-enyl)amino]pent-4-en-1-one
• SMILES: C=CC[C@H](C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)N(C)CC=C
• InChI: InChI=1S/C19H30N2O3S/c1-6-8-15(20(5)11-7-2)17(22)21-16-12-14-9-10-19(16,18(14,3)4)13-25(21,23)24/h6-7,14-16H,1-2,8-13H2,3-5H3/t14-,15+,16-,19-/m0/s1
• InChIKey: KXPIXMSXTHQOJA-RCJHGTSTSA-N
• XLogP: 2.42
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.53
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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-[methyl(prop-2-enyl)amino]pent-4-en-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-[methyl(prop-2-enyl)amino]pent-4-en-1-one (CID 102206528) 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-[methyl(prop-2-enyl)amino]pent-4-en-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-[methyl(prop-2-enyl)amino]pent-4-en-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-[methyl(prop-2-enyl)amino]pent-4-en-1-one is C=CC[C@H](C(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)N(C)CC=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-[methyl(prop-2-enyl)amino]pent-4-en-1-one?

The InChIKey is KXPIXMSXTHQOJA-RCJHGTSTSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-6-8-15(20(5)11-7-2)17(22)21-16-12-14-9-10-19(16,18(14,3)4)13-25(21,23)24/h6-7,14-16H,1-2,8-13H2,3-5H3/t14-,15+,16-,19-/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-[methyl(prop-2-enyl)amino]pent-4-en-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-[methyl(prop-2-enyl)amino]pent-4-en-1-one has a molecular weight of 366.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 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-[methyl(prop-2-enyl)amino]pent-4-en-1-one is sourced from PubChem (CID 102206528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).