(5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H26N4OS — CID 7101699

About (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7101699) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7101699
• Molecular Formula: C20H26N4OS
• Molecular Weight: 370.52 g/mol
• Exact Mass: 370.18
• IUPAC Name: (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(N(C)C)cc2)N3)C1
• InChI: InChI=1S/C20H26N4OS/c1-12(2)24-10-9-15-16(11-24)26-20-17(15)19(25)21-18(22-20)13-5-7-14(8-6-13)23(3)4/h5-8,12,18,22H,9-11H2,1-4H3,(H,21,25)/t18-/m1/s1
• InChIKey: JQJYTJFBEJJJDU-GOSISDBHSA-N
• XLogP: 3.43
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7101699) is (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(N(C)C)cc2)N3)C1.

What is the InChIKey of (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is JQJYTJFBEJJJDU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-12(2)24-10-9-15-16(11-24)26-20-17(15)19(25)21-18(22-20)13-5-7-14(8-6-13)23(3)4/h5-8,12,18,22H,9-11H2,1-4H3,(H,21,25)/t18-/m1/s1.

What are the key properties of (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 370.52 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[4-(dimethylamino)phenyl]-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).