cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone

C20H30N2O4S — CID 110876871

About cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone

cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone (PubChem CID 110876871) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone
• PubChem CID: 110876871
• Molecular Formula: C20H30N2O4S
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.19
• IUPAC Name: cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone
• SMILES: CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C1CCCN(C(=O)C4CC4)C1)[C@@H]3C2
• InChI: InChI=1S/C20H30N2O4S/c1-19(2)15-7-8-20(19)12-27(25,26)22(16(20)10-15)18(24)14-4-3-9-21(11-14)17(23)13-5-6-13/h13-16H,3-12H2,1-2H3/t14?,15-,16-,20+/m1/s1
• InChIKey: BGGLQVPBJDUUMQ-GSRQHLLESA-N
• XLogP: 2.00
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone (CID 110876871) is cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone is CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C1CCCN(C(=O)C4CC4)C1)[C@@H]3C2.

What is the InChIKey of cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone?

The InChIKey is BGGLQVPBJDUUMQ-GSRQHLLESA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-19(2)15-7-8-20(19)12-27(25,26)22(16(20)10-15)18(24)14-4-3-9-21(11-14)17(23)13-5-6-13/h13-16H,3-12H2,1-2H3/t14?,15-,16-,20+/m1/s1.

What are the key properties of cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone?

cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone has a molecular weight of 394.54 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 110876871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).