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

C35H41N5O4 — CID 68674094

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccc(C)cc4c3=O)Cc3ccncc3)ccc21
InChIInChI=1S/C35H41N5O4/c1-6-40-30-11-10-28(23-31(30)37(5)33(42)35(3,4)34(40)43)44-21-7-17-38(24-26-12-15-36-16-13-26)19-20-39-18-14-27-9-8-25(2)22-29(27)32(39)41/h8-16,18,22-23H,6-7,17,19-21,24H2,1-5H3
InChIKeyUNWXYRXSUHAXDI-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.03
Rot. Bonds11

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

1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68674094) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68674094
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccc(C)cc4c3=O)Cc3ccncc3)ccc21
InChIInChI=1S/C35H41N5O4/c1-6-40-30-11-10-28(23-31(30)37(5)33(42)35(3,4)34(40)43)44-21-7-17-38(24-26-12-15-36-16-13-26)19-20-39-18-14-27-9-8-25(2)22-29(27)32(39)41/h8-16,18,22-23H,6-7,17,19-21,24H2,1-5H3
InChIKeyUNWXYRXSUHAXDI-UHFFFAOYSA-N
XLogP5.03
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68674094) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(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-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccc(C)cc4c3=O)Cc3ccncc3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is UNWXYRXSUHAXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-6-40-30-11-10-28(23-31(30)37(5)33(42)35(3,4)34(40)43)44-21-7-17-38(24-26-12-15-36-16-13-26)19-20-39-18-14-27-9-8-25(2)22-29(27)32(39)41/h8-16,18,22-23H,6-7,17,19-21,24H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 595.74 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 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-(7-methyl-1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).