1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride

C31H42Cl3N5O3 — CID 68674734

IUPAC1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(CC)c2cc(OCCCNC(CCc3cccnc3)c3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C31H39N5O3.3ClH/c1-5-35-27-13-11-25(21-28(27)36(6-2)30(38)31(3,4)29(35)37)39-20-8-17-34-26(24-14-18-32-19-15-24)12-10-23-9-7-16-33-22-23;;;/h7,9,11,13-16,18-19,21-22,26,34H,5-6,8,10,12,17,20H2,1-4H3;3*1H
InChIKeyWIDROYYOWMPBOR-UHFFFAOYSA-N
MW639.07 g/mol
LogP6.22
Rot. Bonds12

About 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride

1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 68674734) has the molecular formula C31H42Cl3N5O3 and a molecular weight of 639.07 g/mol. Its IUPAC name is 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride.

Molecular Properties

Compound Name1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
PubChem CID68674734
Molecular FormulaC31H42Cl3N5O3
Molecular Weight639.07 g/mol
Exact Mass637.24
IUPAC Name1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(CC)c2cc(OCCCNC(CCc3cccnc3)c3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C31H39N5O3.3ClH/c1-5-35-27-13-11-25(21-28(27)36(6-2)30(38)31(3,4)29(35)37)39-20-8-17-34-26(24-14-18-32-19-15-24)12-10-23-9-7-16-33-22-23;;;/h7,9,11,13-16,18-19,21-22,26,34H,5-6,8,10,12,17,20H2,1-4H3;3*1H
InChIKeyWIDROYYOWMPBOR-UHFFFAOYSA-N
XLogP6.22
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 56.22
H-Bond Donors ≤ 51
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 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The IUPAC name of 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 68674734) is 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride.
What is the SMILES notation for 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The canonical SMILES for 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(CC)c2cc(OCCCNC(CCc3cccnc3)c3ccncc3)ccc21.Cl.Cl.Cl.
What is the InChIKey of 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The InChIKey is WIDROYYOWMPBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3.3ClH/c1-5-35-27-13-11-25(21-28(27)36(6-2)30(38)31(3,4)29(35)37)39-20-8-17-34-26(24-14-18-32-19-15-24)12-10-23-9-7-16-33-22-23;;;/h7,9,11,13-16,18-19,21-22,26,34H,5-6,8,10,12,17,20H2,1-4H3;3*1H.
What are the key properties of 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 639.07 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-3,3-dimethyl-7-[3-[(3-pyridin-3-yl-1-pyridin-4-ylpropyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 68674734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).