7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H32N6O4S — CID 130474998

About 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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 130474998) has the molecular formula C32H32N6O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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: 130474998
• Molecular Formula: C32H32N6O4S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.22
• IUPAC Name: 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)C4CCNC4)C3)sc3nccc1c23
• InChI: InChI=1S/C32H32N6O4S/c1-19-16-23(42-22-7-3-2-4-8-22)9-10-24(19)38-25-12-14-34-30-26(25)27(36-32(38)41)28(43-30)29(39)35-21-6-5-15-37(18-21)31(40)20-11-13-33-17-20/h2-4,7-10,12,14,16,20-21,33H,5-6,11,13,15,17-18H2,1H3,(H,35,39)(H,36,41)
• InChIKey: MHKGWVCKWUKDFG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130474998) is 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)C4CCNC4)C3)sc3nccc1c23.

What is the InChIKey of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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 MHKGWVCKWUKDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4S/c1-19-16-23(42-22-7-3-2-4-8-22)9-10-24(19)38-25-12-14-34-30-26(25)27(36-32(38)41)28(43-30)29(39)35-21-6-5-15-37(18-21)31(40)20-11-13-33-17-20/h2-4,7-10,12,14,16,20-21,33H,5-6,11,13,15,17-18H2,1H3,(H,35,39)(H,36,41).

What are the key properties of 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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 596.71 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-(pyrrolidine-3-carbonyl)piperidin-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 130474998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).