1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

C33H39Cl2N5O4 — CID 68672898

About 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride

1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68672898) has the molecular formula C33H39Cl2N5O4 and a molecular weight of 640.61 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

• Compound Name: 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• PubChem CID: 68672898
• Molecular Formula: C33H39Cl2N5O4
• Molecular Weight: 640.61 g/mol
• Exact Mass: 639.24
• IUPAC Name: 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
• SMILES: CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5ccccc5c4=O)c3)ccc21.Cl.Cl
• InChI: InChI=1S/C33H37N5O4.2ClH/c1-33(2)31(40)36(3)28-11-10-26(21-29(28)37(4)32(33)41)42-19-7-15-34-22-23-12-16-35-25(20-23)14-18-38-17-13-24-8-5-6-9-27(24)30(38)39;;/h5-6,8-13,16-17,20-21,34H,7,14-15,18-19,22H2,1-4H3;2*1H
• InChIKey: MVIXZYXWXMWMKU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The IUPAC name of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68672898) is 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

What is the SMILES notation for 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The canonical SMILES for 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5ccccc5c4=O)c3)ccc21.Cl.Cl.

What is the InChIKey of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

The InChIKey is MVIXZYXWXMWMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4.2ClH/c1-33(2)31(40)36(3)28-11-10-26(21-29(28)37(4)32(33)41)42-19-7-15-34-22-23-12-16-35-25(20-23)14-18-38-17-13-24-8-5-6-9-27(24)30(38)39;;/h5-6,8-13,16-17,20-21,34H,7,14-15,18-19,22H2,1-4H3;2*1H.

What are the key properties of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?

1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 640.61 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3,5-tetramethyl-7-[3-[[2-[2-(1-oxoisoquinolin-2-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68672898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).