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

C33H46Cl3N5O3 — CID 68673774

IUPAC3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCC(C)CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C33H43N5O3.3ClH/c1-25(2)13-20-38-29-10-9-28(22-30(29)36(5)31(39)33(3,4)32(38)40)41-21-7-18-37(24-27-11-16-34-17-12-27)19-14-26-8-6-15-35-23-26;;;/h6,8-12,15-17,22-23,25H,7,13-14,18-21,24H2,1-5H3;3*1H
InChIKeyAEVJJKRHLZMRMT-UHFFFAOYSA-N
MW667.12 g/mol
LogP6.64
Rot. Bonds13

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

3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 68673774) has the molecular formula C33H46Cl3N5O3 and a molecular weight of 667.12 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride.

Molecular Properties

Compound Name3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
PubChem CID68673774
Molecular FormulaC33H46Cl3N5O3
Molecular Weight667.12 g/mol
Exact Mass665.27
IUPAC Name3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCC(C)CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C33H43N5O3.3ClH/c1-25(2)13-20-38-29-10-9-28(22-30(29)36(5)31(39)33(3,4)32(38)40)41-21-7-18-37(24-27-11-16-34-17-12-27)19-14-26-8-6-15-35-23-26;;;/h6,8-12,15-17,22-23,25H,7,13-14,18-21,24H2,1-5H3;3*1H
InChIKeyAEVJJKRHLZMRMT-UHFFFAOYSA-N
XLogP6.64
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 56.64
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 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The IUPAC name of 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 68673774) is 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride.
What is the SMILES notation for 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The canonical SMILES for 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is CC(C)CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl.
What is the InChIKey of 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The InChIKey is AEVJJKRHLZMRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O3.3ClH/c1-25(2)13-20-38-29-10-9-28(22-30(29)36(5)31(39)33(3,4)32(38)40)41-21-7-18-37(24-27-11-16-34-17-12-27)19-14-26-8-6-15-35-23-26;;;/h6,8-12,15-17,22-23,25H,7,13-14,18-21,24H2,1-5H3;3*1H.
What are the key properties of 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 667.12 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-(3-methylbutyl)-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 68673774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).