1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one

C29H41N3O2S — CID 98396545

About 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one

1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one (PubChem CID 98396545) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one
• PubChem CID: 98396545
• Molecular Formula: C29H41N3O2S
• Molecular Weight: 495.73 g/mol
• Exact Mass: 495.29
• IUPAC Name: 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one
• SMILES: CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C29H41N3O2S/c1-2-3-4-5-6-10-14-27(33)30-17-11-18-31(21-20-30)28(34)23-32-19-15-26-25(16-22-35-26)29(32)24-12-8-7-9-13-24/h7-9,12-13,16,22,29H,2-6,10-11,14-15,17-21,23H2,1H3/t29-/m1/s1
• InChIKey: MUJZHWSOUNBVKZ-GDLZYMKVSA-N
• XLogP: 5.51
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one?

The IUPAC name of 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one (CID 98396545) is 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one.

What is the SMILES notation for 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one?

The canonical SMILES for 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one is CCCCCCCCC(=O)N1CCCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)CC1.

What is the InChIKey of 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one?

The InChIKey is MUJZHWSOUNBVKZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H41N3O2S/c1-2-3-4-5-6-10-14-27(33)30-17-11-18-31(21-20-30)28(34)23-32-19-15-26-25(16-22-35-26)29(32)24-12-8-7-9-13-24/h7-9,12-13,16,22,29H,2-6,10-11,14-15,17-21,23H2,1H3/t29-/m1/s1.

What are the key properties of 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one?

1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one has a molecular weight of 495.73 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one is sourced from PubChem (CID 98396545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).