7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H31N5O4S — CID 129223407

About 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223407) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129223407
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CCC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3=CC=CC3C)cc2C)C1
• InChI: InChI=1S/C30H31N5O4S/c1-4-24(36)34-14-6-8-19(16-34)32-28(37)27-26-25-22(12-13-31-29(25)40-27)35(30(38)33-26)21-11-10-20(15-18(21)3)39-23-9-5-7-17(23)2/h5,7,9-13,15,17,19H,4,6,8,14,16H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: MEMKEBJCNPUZDS-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223407) is 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CCC(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC3=CC=CC3C)cc2C)C1.

What is the InChIKey of 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is MEMKEBJCNPUZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-4-24(36)34-14-6-8-19(16-34)32-28(37)27-26-25-22(12-13-31-29(25)40-27)35(30(38)33-26)21-11-10-20(15-18(21)3)39-23-9-5-7-17(23)2/h5,7,9-13,15,17,19H,4,6,8,14,16H2,1-3H3,(H,32,37)(H,33,38).

What are the key properties of 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-(5-methylcyclopenta-1,3-dien-1-yl)oxyphenyl]-6-oxo-N-(1-propanoylpiperidin-3-yl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129223407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).