(1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H22N4O3S — CID 7143906

About (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7143906) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7143906
• Molecular Formula: C18H22N4O3S
• Molecular Weight: 374.47 g/mol
• Exact Mass: 374.14
• IUPAC Name: (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cncnc3)c(=O)n1C2
• InChI: InChI=1S/C18H22N4O3S/c1-2-5-26(24,25)21-9-13-6-14(11-21)17-4-3-16(18(23)22(17)10-13)15-7-19-12-20-8-15/h3-4,7-8,12-14H,2,5-6,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: LLCMBCSDYFKDCN-UONOGXRCSA-N
• XLogP: 1.46
• TPSA: 85.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.47
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7143906) is (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cncnc3)c(=O)n1C2.

What is the InChIKey of (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is LLCMBCSDYFKDCN-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-5-26(24,25)21-9-13-6-14(11-21)17-4-3-16(18(23)22(17)10-13)15-7-19-12-20-8-15/h3-4,7-8,12-14H,2,5-6,9-11H2,1H3/t13-,14+/m0/s1.

What are the key properties of (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 374.47 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-propylsulfonyl-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7143906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).