1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione

C29H36N4O4 — CID 68673419

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(Cc3ccncc3)Cc3ccc(C)o3)ccc21
InChIInChI=1S/C29H36N4O4/c1-6-33-25-11-10-23(18-26(25)31(5)27(34)29(3,4)28(33)35)36-17-7-16-32(19-22-12-14-30-15-13-22)20-24-9-8-21(2)37-24/h8-15,18H,6-7,16-17,19-20H2,1-5H3
InChIKeyLZLRTKXEIIWULM-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.81
Rot. Bonds10

About 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673419) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68673419
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(Cc3ccncc3)Cc3ccc(C)o3)ccc21
InChIInChI=1S/C29H36N4O4/c1-6-33-25-11-10-23(18-26(25)31(5)27(34)29(3,4)28(33)35)36-17-7-16-32(19-22-12-14-30-15-13-22)20-24-9-8-21(2)37-24/h8-15,18H,6-7,16-17,19-20H2,1-5H3
InChIKeyLZLRTKXEIIWULM-UHFFFAOYSA-N
XLogP4.81
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673419) is 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(Cc3ccncc3)Cc3ccc(C)o3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is LZLRTKXEIIWULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-6-33-25-11-10-23(18-26(25)31(5)27(34)29(3,4)28(33)35)36-17-7-16-32(19-22-12-14-30-15-13-22)20-24-9-8-21(2)37-24/h8-15,18H,6-7,16-17,19-20H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 504.63 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-[(5-methylfuran-2-yl)methyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).