3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol

C24H26N4OS — CID 136640025

About 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol

3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol (PubChem CID 136640025) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol
• PubChem CID: 136640025
• Molecular Formula: C24H26N4OS
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.18
• IUPAC Name: 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol
• SMILES: CCn1nc(-c2ccccn2)c2c1N[C@H](C)CS[C@H]2c1ccc(C#CCO)cc1C
• InChI: InChI=1S/C24H26N4OS/c1-4-28-24-21(22(27-28)20-9-5-6-12-25-20)23(30-15-17(3)26-24)19-11-10-18(8-7-13-29)14-16(19)2/h5-6,9-12,14,17,23,26,29H,4,13,15H2,1-3H3/t17-,23+/m1/s1
• InChIKey: PWGQYWRGAKSSOM-HXOBKFHXSA-N
• XLogP: 4.25
• TPSA: 62.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol?

The IUPAC name of 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol (CID 136640025) is 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol?

The canonical SMILES for 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol is CCn1nc(-c2ccccn2)c2c1N[C@H](C)CS[C@H]2c1ccc(C#CCO)cc1C.

What is the InChIKey of 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol?

The InChIKey is PWGQYWRGAKSSOM-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-4-28-24-21(22(27-28)20-9-5-6-12-25-20)23(30-15-17(3)26-24)19-11-10-18(8-7-13-29)14-16(19)2/h5-6,9-12,14,17,23,26,29H,4,13,15H2,1-3H3/t17-,23+/m1/s1.

What are the key properties of 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol?

3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol has a molecular weight of 418.57 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 136640025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).