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

C34H41Cl2N5O4 — CID 68674412

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C34H39N5O4.2ClH/c1-5-39-29-12-11-27(23-30(29)36(4)32(41)34(2,3)33(39)42)43-22-8-18-37(24-25-13-16-35-17-14-25)20-21-38-19-15-26-9-6-7-10-28(26)31(38)40;;/h6-7,9-17,19,23H,5,8,18,20-22,24H2,1-4H3;2*1H
InChIKeyQCALWHVVQFDVCG-UHFFFAOYSA-N
MW654.64 g/mol
LogP5.57
Rot. Bonds11

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

1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68674412) has the molecular formula C34H41Cl2N5O4 and a molecular weight of 654.64 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68674412
Molecular FormulaC34H41Cl2N5O4
Molecular Weight654.64 g/mol
Exact Mass653.25
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C34H39N5O4.2ClH/c1-5-39-29-12-11-27(23-30(29)36(4)32(41)34(2,3)33(39)42)43-22-8-18-37(24-25-13-16-35-17-14-25)20-21-38-19-15-26-9-6-7-10-28(26)31(38)40;;/h6-7,9-17,19,23H,5,8,18,20-22,24H2,1-4H3;2*1H
InChIKeyQCALWHVVQFDVCG-UHFFFAOYSA-N
XLogP5.57
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 55.57
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-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68674412) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccccc4c3=O)Cc3ccncc3)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is QCALWHVVQFDVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4.2ClH/c1-5-39-29-12-11-27(23-30(29)36(4)32(41)34(2,3)33(39)42)43-22-8-18-37(24-25-13-16-35-17-14-25)20-21-38-19-15-26-9-6-7-10-28(26)31(38)40;;/h6-7,9-17,19,23H,5,8,18,20-22,24H2,1-4H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[3-[2-(1-oxoisoquinolin-2-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 654.64 g/mol, XLogP of 5.57, 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-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68674412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).