1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione

C31H35N5O5 — CID 68673829

About 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione

1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673829) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673829
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5ccoc5c4=O)c3)ccc21
• InChI: InChI=1S/C31H35N5O5/c1-31(2)29(38)34(3)25-7-6-24(19-26(25)35(4)30(31)39)40-16-5-12-32-20-21-8-13-33-23(18-21)10-15-36-14-9-22-11-17-41-27(22)28(36)37/h6-9,11,13-14,17-19,32H,5,10,12,15-16,20H2,1-4H3
• InChIKey: IYBHDCGTZXIQPQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673829) is 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione is CN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnc(CCn4ccc5ccoc5c4=O)c3)ccc21.

What is the InChIKey of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The InChIKey is IYBHDCGTZXIQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2)29(38)34(3)25-7-6-24(19-26(25)35(4)30(31)39)40-16-5-12-32-20-21-8-13-33-23(18-21)10-15-36-14-9-22-11-17-41-27(22)28(36)37/h6-9,11,13-14,17-19,32H,5,10,12,15-16,20H2,1-4H3.

What are the key properties of 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 557.65 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3,5-tetramethyl-7-[3-[[2-[2-(7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).