[(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C32H38ClN5O2 — CID 143787324

About [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

[(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 143787324) has the molecular formula C32H38ClN5O2 and a molecular weight of 560.14 g/mol. Its IUPAC name is [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
• PubChem CID: 143787324
• Molecular Formula: C32H38ClN5O2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.27
• IUPAC Name: [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)C(C)N1C(=O)N1CCCNc2ccccc21
• InChI: InChI=1S/C32H38ClN5O2/c1-7-40-27-19-28(31(3,4)5)35-20-24(27)29-36-32(6,22-13-15-23(33)16-14-22)21(2)38(29)30(39)37-18-10-17-34-25-11-8-9-12-26(25)37/h8-9,11-16,19-21,34H,7,10,17-18H2,1-6H3/t21?,32-/m1/s1
• InChIKey: BPJSNQYQGXQLHR-XSPBBNBHSA-N
• XLogP: 7.24
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?

The IUPAC name of [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 143787324) is [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

What is the SMILES notation for [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?

The canonical SMILES for [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)C(C)N1C(=O)N1CCCNc2ccccc21.

What is the InChIKey of [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?

The InChIKey is BPJSNQYQGXQLHR-XSPBBNBHSA-N. The full InChI is InChI=1S/C32H38ClN5O2/c1-7-40-27-19-28(31(3,4)5)35-20-24(27)29-36-32(6,22-13-15-23(33)16-14-22)21(2)38(29)30(39)37-18-10-17-34-25-11-8-9-12-26(25)37/h8-9,11-16,19-21,34H,7,10,17-18H2,1-6H3/t21?,32-/m1/s1.

What are the key properties of [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?

[(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 560.14 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-5-(4-chlorophenyl)-4,5-dimethyl-4H-imidazol-3-yl]-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 143787324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).