1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

C31H38N4O4 — CID 166927543

About 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 166927543) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

• Compound Name: 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
• PubChem CID: 166927543
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
• SMILES: CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC3)CC(=O)C4)cc21
• InChI: InChI=1S/C31H38N4O4/c1-2-33-13-14-35(20-28(37)26-15-21-5-3-4-6-23(21)19-32-26)30(39)25-8-7-22(16-27(25)33)29(38)34-11-9-31(10-12-34)17-24(36)18-31/h3-8,16,26,28,32,37H,2,9-15,17-20H2,1H3/t26-,28+/m0/s1
• InChIKey: AMHNUPMFXWJKRU-XTEPFMGCSA-N
• XLogP: 2.63
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The IUPAC name of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (CID 166927543) is 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

What is the SMILES notation for 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The canonical SMILES for 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC3)CC(=O)C4)cc21.

What is the InChIKey of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The InChIKey is AMHNUPMFXWJKRU-XTEPFMGCSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-2-33-13-14-35(20-28(37)26-15-21-5-3-4-6-23(21)19-32-26)30(39)25-8-7-22(16-27(25)33)29(38)34-11-9-31(10-12-34)17-24(36)18-31/h3-8,16,26,28,32,37H,2,9-15,17-20H2,1H3/t26-,28+/m0/s1.

What are the key properties of 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 530.67 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 166927543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).