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;methyl 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-methylbenzoate

C61H80N10O5S2Si2 — CID 158038539

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;methyl 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-methylbenzoate

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;methyl 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-methylbenzoate (PubChem CID 158038539) has the molecular formula C61H80N10O5S2Si2 and a molecular weight of 1153.68 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;methyl 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-methylbenzoate.

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;methyl 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-methylbenzoate
• PubChem CID: 158038539
• Molecular Formula: C61H80N10O5S2Si2
• Molecular Weight: 1153.68 g/mol
• Exact Mass: 1152.53
• 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;methyl 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-methylbenzoate
• SMILES: COC(=O)c1ccc([C@@H]2SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc3c2c(-c2ccccn2)nn3C)c(C)c1.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.C28H38N4O3SSi/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;1-18-15-19(27(33)34-6)12-13-21(18)25-23-24(22-11-9-10-14-29-22)31-32(5)26(23)30-20(17-36-25)16-35-37(7,8)28(2,3)4/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40);9-15,20,25,30H,16-17H2,1-8H3/t24-,30+;20-,25+/m11/s1
• InChIKey: FIBJOAVJNQZWCT-RRSBSVJSSA-N
• XLogP: 13.60
• TPSA: 172.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.68
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	3
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;methyl 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-methylbenzoate?

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;methyl 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-methylbenzoate (CID 158038539) 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;methyl 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-methylbenzoate.

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;methyl 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-methylbenzoate?

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;methyl 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-methylbenzoate is COC(=O)c1ccc([C@@H]2SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc3c2c(-c2ccccn2)nn3C)c(C)c1.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;methyl 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-methylbenzoate?

The InChIKey is FIBJOAVJNQZWCT-RRSBSVJSSA-N. The full InChI is InChI=1S/C33H42N6O2SSi.C28H38N4O3SSi/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;1-18-15-19(27(33)34-6)12-13-21(18)25-23-24(22-11-9-10-14-29-22)31-32(5)26(23)30-20(17-36-25)16-35-37(7,8)28(2,3)4/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40);9-15,20,25,30H,16-17H2,1-8H3/t24-,30+;20-,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;methyl 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-methylbenzoate?

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;methyl 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-methylbenzoate has a molecular weight of 1153.68 g/mol, XLogP of 13.60, 13 rotatable bonds, 3 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;methyl 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-methylbenzoate is sourced from PubChem (CID 158038539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).