7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C21H21N5O3S — CID 130475147

About 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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 130475147) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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: 130475147
• Molecular Formula: C21H21N5O3S
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.14
• IUPAC Name: 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COc1ccc(N2C(=O)Nc3c(C(=O)N[C@@H]4CCNC4)sc4nccc2c34)c(C)c1
• InChI: InChI=1S/C21H21N5O3S/c1-11-9-13(29-2)3-4-14(11)26-15-6-8-23-20-16(15)17(25-21(26)28)18(30-20)19(27)24-12-5-7-22-10-12/h3-4,6,8-9,12,22H,5,7,10H2,1-2H3,(H,24,27)(H,25,28)/t12-/m1/s1
• InChIKey: WKKOESVHSDEILW-GFCCVEGCSA-N
• XLogP: 3.39
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475147) is 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1ccc(N2C(=O)Nc3c(C(=O)N[C@@H]4CCNC4)sc4nccc2c34)c(C)c1.

What is the InChIKey of 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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 WKKOESVHSDEILW-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-11-9-13(29-2)3-4-14(11)26-15-6-8-23-20-16(15)17(25-21(26)28)18(30-20)19(27)24-12-5-7-22-10-12/h3-4,6,8-9,12,22H,5,7,10H2,1-2H3,(H,24,27)(H,25,28)/t12-/m1/s1.

What are the key properties of 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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 423.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methoxy-2-methylphenyl)-6-oxo-N-[(3R)-pyrrolidin-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 130475147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).