3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one

C30H36N2O5S — CID 54411820

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one

3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one (PubChem CID 54411820) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one
• PubChem CID: 54411820
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one
• SMILES: COc1ccc(C=C(C(=O)N2C3CC4CC[C@@]3(CS2(=O)=O)C4(C)C)c2ccncc2)cc1OC1CCCC1
• InChI: InChI=1S/C30H36N2O5S/c1-29(2)22-10-13-30(29)19-38(34,35)32(27(30)18-22)28(33)24(21-11-14-31-15-12-21)16-20-8-9-25(36-3)26(17-20)37-23-6-4-5-7-23/h8-9,11-12,14-17,22-23,27H,4-7,10,13,18-19H2,1-3H3/t22?,27?,30-/m0/s1
• InChIKey: VUQWXBPQWUIQOF-KAVHJRRVSA-N
• XLogP: 5.32
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one?

The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one (CID 54411820) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one.

What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one?

The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one is COc1ccc(C=C(C(=O)N2C3CC4CC[C@@]3(CS2(=O)=O)C4(C)C)c2ccncc2)cc1OC1CCCC1.

What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one?

The InChIKey is VUQWXBPQWUIQOF-KAVHJRRVSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-29(2)22-10-13-30(29)19-38(34,35)32(27(30)18-22)28(33)24(21-11-14-31-15-12-21)16-20-8-9-25(36-3)26(17-20)37-23-6-4-5-7-23/h8-9,11-12,14-17,22-23,27H,4-7,10,13,18-19H2,1-3H3/t22?,27?,30-/m0/s1.

What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one?

3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one has a molecular weight of 536.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 54411820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).