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

C27H22N6O3S — CID 130475085

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

N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475085) has the molecular formula C27H22N6O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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: N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130475085
• Molecular Formula: C27H22N6O3S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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)NC3CCN(C#N)C3)sc3nccc1c23
• InChI: InChI=1S/C27H22N6O3S/c1-16-13-19(36-18-5-3-2-4-6-18)7-8-20(16)33-21-9-11-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-10-12-32(14-17)15-28/h2-9,11,13,17H,10,12,14H2,1H3,(H,30,34)(H,31,35)
• InChIKey: XZSCGRLXALLFLR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475085) is N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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)NC3CCN(C#N)C3)sc3nccc1c23.

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

The InChIKey is XZSCGRLXALLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3S/c1-16-13-19(36-18-5-3-2-4-6-18)7-8-20(16)33-21-9-11-29-26-22(21)23(31-27(33)35)24(37-26)25(34)30-17-10-12-32(14-17)15-28/h2-9,11,13,17H,10,12,14H2,1H3,(H,30,34)(H,31,35).

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

N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 510.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanopyrrolidin-3-yl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-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 130475085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).