1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

C34H46N4O4 — CID 169016220

About 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one

1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (PubChem CID 169016220) has the molecular formula C34H46N4O4 and a molecular weight of 574.77 g/mol. Its IUPAC name is 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

• Compound Name: 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
• PubChem CID: 169016220
• Molecular Formula: C34H46N4O4
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.35
• IUPAC Name: 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
• SMILES: CCN1CCN(CC(O)C2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CCC(OC)CC4)CC3)cc21
• InChI: InChI=1S/C34H46N4O4/c1-3-36-18-19-38(23-31(39)29-20-24-6-4-5-7-26(24)22-35-29)33(41)28-9-8-25(21-30(28)36)32(40)37-16-14-34(15-17-37)12-10-27(42-2)11-13-34/h4-9,21,27,29,31,35,39H,3,10-20,22-23H2,1-2H3
• InChIKey: YUIVODSHFQEYGN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The IUPAC name of 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one (CID 169016220) is 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one.

What is the SMILES notation for 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The canonical SMILES for 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is CCN1CCN(CC(O)C2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CCC(OC)CC4)CC3)cc21.

What is the InChIKey of 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

The InChIKey is YUIVODSHFQEYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O4/c1-3-36-18-19-38(23-31(39)29-20-24-6-4-5-7-26(24)22-35-29)33(41)28-9-8-25(21-30(28)36)32(40)37-16-14-34(15-17-37)12-10-27(42-2)11-13-34/h4-9,21,27,29,31,35,39H,3,10-20,22-23H2,1-2H3.

What are the key properties of 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one?

1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 574.77 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-8-(9-methoxy-3-azaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 169016220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).