4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

C60H70N12O4S2Si — CID 159869225

About 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide

4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (PubChem CID 159869225) has the molecular formula C60H70N12O4S2Si and a molecular weight of 1115.52 g/mol. Its IUPAC name is 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
• PubChem CID: 159869225
• Molecular Formula: C60H70N12O4S2Si
• Molecular Weight: 1115.52 g/mol
• Exact Mass: 1114.49
• IUPAC Name: 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide
• SMILES: Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1SC[C@@H](CO)Nc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/C33H42N6O2SSi.C27H28N6O2S/c1-21-18-23(32(40)37-26-13-11-17-34-22(26)2)14-15-25(21)30-28-29(27-12-9-10-16-35-27)38-39(6)31(28)36-24(20-42-30)19-41-43(7,8)33(3,4)5;1-16-13-18(27(35)31-21-8-6-12-28-17(21)2)9-10-20(16)25-23-24(22-7-4-5-11-29-22)32-33(3)26(23)30-19(14-34)15-36-25/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40);4-13,19,25,30,34H,14-15H2,1-3H3,(H,31,35)/t24-,30+;19-,25+/m11/s1
• InChIKey: NSCWBJOIPCRYDZ-AITGYMDBSA-N
• XLogP: 11.74
• TPSA: 198.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.52
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

The IUPAC name of 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide (CID 159869225) is 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide.

What is the SMILES notation for 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

The canonical SMILES for 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1SC[C@@H](CO)Nc2c1c(-c1ccccn1)nn2C.Cc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C.

What is the InChIKey of 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

The InChIKey is NSCWBJOIPCRYDZ-AITGYMDBSA-N. The full InChI is InChI=1S/C33H42N6O2SSi.C27H28N6O2S/c1-21-18-23(32(40)37-26-13-11-17-34-22(26)2)14-15-25(21)30-28-29(27-12-9-10-16-35-27)38-39(6)31(28)36-24(20-42-30)19-41-43(7,8)33(3,4)5;1-16-13-18(27(35)31-21-8-6-12-28-17(21)2)9-10-20(16)25-23-24(22-7-4-5-11-29-22)32-33(3)26(23)30-19(14-34)15-36-25/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40);4-13,19,25,30,34H,14-15H2,1-3H3,(H,31,35)/t24-,30+;19-,25+/m11/s1.

What are the key properties of 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide?

4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide has a molecular weight of 1115.52 g/mol, XLogP of 11.74, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide;4-[(4S,7R)-7-(hydroxymethyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methyl-N-(2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 159869225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).