1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C32H40N6O5 — CID 70657049

About 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70657049) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• PubChem CID: 70657049
• Molecular Formula: C32H40N6O5
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.31
• IUPAC Name: 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cc(COC)nn3C)ccc21
• InChI: InChI=1S/C32H40N6O5/c1-8-38-26-10-9-22(16-27(26)34(5)30(40)32(3,4)31(38)41)18-36(19-24-17-23(20-42-7)33-35(24)6)13-14-37-12-11-28-25(29(37)39)15-21(2)43-28/h9-12,15-17H,8,13-14,18-20H2,1-7H3
• InChIKey: LQCLWYJUIHQKIO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 106.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70657049) is 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3cc(COC)nn3C)ccc21.

What is the InChIKey of 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

The InChIKey is LQCLWYJUIHQKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-8-38-26-10-9-22(16-27(26)34(5)30(40)32(3,4)31(38)41)18-36(19-24-17-23(20-42-7)33-35(24)6)13-14-37-12-11-28-25(29(37)39)15-21(2)43-28/h9-12,15-17H,8,13-14,18-20H2,1-7H3.

What are the key properties of 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?

1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 588.71 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[[[3-(methoxymethyl)-1-methylpyrazol-5-yl]methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).