3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C29H28N4O4S — CID 129222661

About 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 129222661) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

• Compound Name: 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• PubChem CID: 129222661
• Molecular Formula: C29H28N4O4S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.18
• IUPAC Name: 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• SMILES: COCCC(=O)N1CCC(c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C29H28N4O4S/c1-18-16-21(37-20-6-4-3-5-7-20)8-9-22(18)33-23-10-13-30-28-25(23)26(31-29(33)35)27(38-28)19-11-14-32(17-19)24(34)12-15-36-2/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H,31,35)
• InChIKey: XQSLAYXGTHIUJN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The IUPAC name of 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 129222661) is 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

What is the SMILES notation for 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The canonical SMILES for 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is COCCC(=O)N1CCC(c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The InChIKey is XQSLAYXGTHIUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-18-16-21(37-20-6-4-3-5-7-20)8-9-22(18)33-23-10-13-30-28-25(23)26(31-29(33)35)27(38-28)19-11-14-32(17-19)24(34)12-15-36-2/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H,31,35).

What are the key properties of 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 528.63 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-methoxypropanoyl)pyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 129222661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).