1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride

C35H43Cl2N5O5 — CID 68673469

IUPAC1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3c(=O)ccc4cc(OC)ccc43)Cc3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C35H41N5O5.2ClH/c1-6-39-30-12-10-28(23-31(30)37(4)33(42)35(2,3)34(39)43)45-21-7-18-38(24-25-14-16-36-17-15-25)19-20-40-29-11-9-27(44-5)22-26(29)8-13-32(40)41;;/h8-17,22-23H,6-7,18-21,24H2,1-5H3;2*1H
InChIKeyIVZPOKTUULOARG-UHFFFAOYSA-N
MW684.67 g/mol
LogP5.58
Rot. Bonds12

About 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride

1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68673469) has the molecular formula C35H43Cl2N5O5 and a molecular weight of 684.67 g/mol. Its IUPAC name is 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68673469
Molecular FormulaC35H43Cl2N5O5
Molecular Weight684.67 g/mol
Exact Mass683.26
IUPAC Name1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3c(=O)ccc4cc(OC)ccc43)Cc3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C35H41N5O5.2ClH/c1-6-39-30-12-10-28(23-31(30)37(4)33(42)35(2,3)34(39)43)45-21-7-18-38(24-25-14-16-36-17-15-25)19-20-40-29-11-9-27(44-5)22-26(29)8-13-32(40)41;;/h8-17,22-23H,6-7,18-21,24H2,1-5H3;2*1H
InChIKeyIVZPOKTUULOARG-UHFFFAOYSA-N
XLogP5.58
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68673469) is 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3c(=O)ccc4cc(OC)ccc43)Cc3ccncc3)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is IVZPOKTUULOARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5.2ClH/c1-6-39-30-12-10-28(23-31(30)37(4)33(42)35(2,3)34(39)43)45-21-7-18-38(24-25-14-16-36-17-15-25)19-20-40-29-11-9-27(44-5)22-26(29)8-13-32(40)41;;/h8-17,22-23H,6-7,18-21,24H2,1-5H3;2*1H.
What are the key properties of 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 684.67 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[3-[2-(6-methoxy-2-oxoquinolin-1-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68673469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).