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

C33H42N6O2SSi — CID 136634682

IUPAC4-[(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
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C33H42N6O2SSi/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/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40)/t24-,30+/m1/s1
InChIKeyARNOJEBOKXDNPA-HLADLETHSA-N
MW614.89 g/mol
LogP7.38
Rot. Bonds7

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-[[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 (PubChem CID 136634682) has the molecular formula C33H42N6O2SSi and a molecular weight of 614.89 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.

Molecular Properties

Compound Name4-[(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
PubChem CID136634682
Molecular FormulaC33H42N6O2SSi
Molecular Weight614.89 g/mol
Exact Mass614.29
IUPAC Name4-[(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
SMILESCc1cc(C(=O)Nc2cccnc2C)ccc1[C@@H]1SC[C@@H](CO[Si](C)(C)C(C)(C)C)Nc2c1c(-c1ccccn1)nn2C
InChIInChI=1S/C33H42N6O2SSi/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/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40)/t24-,30+/m1/s1
InChIKeyARNOJEBOKXDNPA-HLADLETHSA-N
XLogP7.38
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 136634682) 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.
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?
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 is 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?
The InChIKey is ARNOJEBOKXDNPA-HLADLETHSA-N. The full InChI is InChI=1S/C33H42N6O2SSi/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/h9-18,24,30,36H,19-20H2,1-8H3,(H,37,40)/t24-,30+/m1/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-[[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 has a molecular weight of 614.89 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 136634682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).