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

C30H40Cl3N5O3 — CID 51038279

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C30H37N5O3.3ClH/c1-5-35-26-10-9-25(20-27(26)33(4)28(36)30(2,3)29(35)37)38-19-7-17-34(22-24-11-15-31-16-12-24)18-13-23-8-6-14-32-21-23;;;/h6,8-12,14-16,20-21H,5,7,13,17-19,22H2,1-4H3;3*1H
InChIKeyBEYMVCMQFKLZRH-UHFFFAOYSA-N
MW625.04 g/mol
LogP5.61
Rot. Bonds11

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

1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 51038279) has the molecular formula C30H40Cl3N5O3 and a molecular weight of 625.04 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
PubChem CID51038279
Molecular FormulaC30H40Cl3N5O3
Molecular Weight625.04 g/mol
Exact Mass623.22
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C30H37N5O3.3ClH/c1-5-35-26-10-9-25(20-27(26)33(4)28(36)30(2,3)29(35)37)38-19-7-17-34(22-24-11-15-31-16-12-24)18-13-23-8-6-14-32-21-23;;;/h6,8-12,14-16,20-21H,5,7,13,17-19,22H2,1-4H3;3*1H
InChIKeyBEYMVCMQFKLZRH-UHFFFAOYSA-N
XLogP5.61
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 51038279) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The InChIKey is BEYMVCMQFKLZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3.3ClH/c1-5-35-26-10-9-25(20-27(26)33(4)28(36)30(2,3)29(35)37)38-19-7-17-34(22-24-11-15-31-16-12-24)18-13-23-8-6-14-32-21-23;;;/h6,8-12,14-16,20-21H,5,7,13,17-19,22H2,1-4H3;3*1H.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 625.04 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 51038279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).