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

C34H41Cl2N5O4 — CID 68675131

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3c(=O)ccc4ccccc43)c3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C34H39N5O4.2ClH/c1-5-38-29-13-12-26(23-30(29)37(4)32(41)34(2,3)33(38)42)43-22-8-18-36-27(24-15-19-35-20-16-24)17-21-39-28-10-7-6-9-25(28)11-14-31(39)40;;/h6-7,9-16,19-20,23,27,36H,5,8,17-18,21-22H2,1-4H3;2*1H
InChIKeyNTFZMJUZTBXGQY-UHFFFAOYSA-N
MW654.64 g/mol
LogP5.79
Rot. Bonds11

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

1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (PubChem CID 68675131) 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-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
PubChem CID68675131
Molecular FormulaC34H41Cl2N5O4
Molecular Weight654.64 g/mol
Exact Mass653.25
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3c(=O)ccc4ccccc43)c3ccncc3)ccc21.Cl.Cl
InChIInChI=1S/C34H39N5O4.2ClH/c1-5-38-29-13-12-26(23-30(29)37(4)32(41)34(2,3)33(38)42)43-22-8-18-36-27(24-15-19-35-20-16-24)17-21-39-28-10-7-6-9-25(28)11-14-31(39)40;;/h6-7,9-16,19-20,23,27,36H,5,8,17-18,21-22H2,1-4H3;2*1H
InChIKeyNTFZMJUZTBXGQY-UHFFFAOYSA-N
XLogP5.79
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
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-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride (CID 68675131) is 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNC(CCn3c(=O)ccc4ccccc43)c3ccncc3)ccc21.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
The InChIKey is NTFZMJUZTBXGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4.2ClH/c1-5-38-29-13-12-26(23-30(29)37(4)32(41)34(2,3)33(38)42)43-22-8-18-36-27(24-15-19-35-20-16-24)17-21-39-28-10-7-6-9-25(28)11-14-31(39)40;;/h6-7,9-16,19-20,23,27,36H,5,8,17-18,21-22H2,1-4H3;2*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[3-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride has a molecular weight of 654.64 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 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-[[3-(2-oxoquinolin-1-yl)-1-pyridin-4-ylpropyl]amino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride is sourced from PubChem (CID 68675131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).