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

C31H35N5O4 — CID 70657249

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

1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70657249) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 70657249
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CNC(CCn3ccc4oc(C)cc4c3=O)c3cccnc3)ccc21
• InChI: InChI=1S/C31H35N5O4/c1-6-36-25-10-9-21(17-26(25)34(5)29(38)31(3,4)30(36)39)18-33-24(22-8-7-13-32-19-22)11-14-35-15-12-27-23(28(35)37)16-20(2)40-27/h7-10,12-13,15-17,19,24,33H,6,11,14,18H2,1-5H3
• InChIKey: KCODRIWMNDMDQP-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 100.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 70657249) is 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione.

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

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CNC(CCn3ccc4oc(C)cc4c3=O)c3cccnc3)ccc21.

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

The InChIKey is KCODRIWMNDMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-6-36-25-10-9-21(17-26(25)34(5)29(38)31(3,4)30(36)39)18-33-24(22-8-7-13-32-19-22)11-14-35-15-12-27-23(28(35)37)16-20(2)40-27/h7-10,12-13,15-17,19,24,33H,6,11,14,18H2,1-5H3.

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

1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 541.65 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-pyridin-3-ylpropyl]amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).