(1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H31N3O4S — CID 164694165

About (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164694165) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 164694165
• Molecular Formula: C20H31N3O4S
• Molecular Weight: 409.55 g/mol
• Exact Mass: 409.20
• IUPAC Name: (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(C)CC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)N3CCOCC3)C2)c2cccc(=O)n21
• InChI: InChI=1S/C20H31N3O4S/c1-15(2)6-7-19-17-12-16(18-4-3-5-20(24)23(18)19)13-22(14-17)28(25,26)21-8-10-27-11-9-21/h3-5,15-17,19H,6-14H2,1-2H3/t16-,17+,19+/m1/s1
• InChIKey: CSWGVDBYNBAMCN-AOIWGVFYSA-N
• XLogP: 1.82
• TPSA: 71.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164694165) is (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)N3CCOCC3)C2)c2cccc(=O)n21.

What is the InChIKey of (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is CSWGVDBYNBAMCN-AOIWGVFYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-15(2)6-7-19-17-12-16(18-4-3-5-20(24)23(18)19)13-22(14-17)28(25,26)21-8-10-27-11-9-21/h3-5,15-17,19H,6-14H2,1-2H3/t16-,17+,19+/m1/s1.

What are the key properties of (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 409.55 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164694165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).