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

C34H39N5O4 — CID 68672851

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3cccnc3)ccc21
InChIInChI=1S/C34H39N5O4/c1-5-39-29-14-13-27(22-30(29)36(4)32(41)34(2,3)33(39)42)43-21-9-17-37(24-25-10-8-16-35-23-25)19-20-38-18-15-26-11-6-7-12-28(26)31(38)40/h6-8,10-16,18,22-23H,5,9,17,19-21,24H2,1-4H3
InChIKeyKCQJPPPEKUDSNZ-UHFFFAOYSA-N
MW581.72 g/mol
LogP4.72
Rot. Bonds11

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

1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68672851) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68672851
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3cccnc3)ccc21
InChIInChI=1S/C34H39N5O4/c1-5-39-29-14-13-27(22-30(29)36(4)32(41)34(2,3)33(39)42)43-21-9-17-37(24-25-10-8-16-35-23-25)19-20-38-18-15-26-11-6-7-12-28(26)31(38)40/h6-8,10-16,18,22-23H,5,9,17,19-21,24H2,1-4H3
InChIKeyKCQJPPPEKUDSNZ-UHFFFAOYSA-N
XLogP4.72
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 54.72
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-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68672851) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3cccnc3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is KCQJPPPEKUDSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-5-39-29-14-13-27(22-30(29)36(4)32(41)34(2,3)33(39)42)43-21-9-17-37(24-25-10-8-16-35-23-25)19-20-38-18-15-26-11-6-7-12-28(26)31(38)40/h6-8,10-16,18,22-23H,5,9,17,19-21,24H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 581.72 g/mol, XLogP of 4.72, 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-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-3-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68672851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).