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

C31H42Cl3N5O3 — CID 51038281

IUPAC3,3,5-trimethyl-1-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C31H39N5O3.3ClH/c1-5-17-36-27-10-9-26(21-28(27)34(4)29(37)31(2,3)30(36)38)39-20-7-18-35(23-25-11-15-32-16-12-25)19-13-24-8-6-14-33-22-24;;;/h6,8-12,14-16,21-22H,5,7,13,17-20,23H2,1-4H3;3*1H
InChIKeyFUBHWJMCZYBNRU-UHFFFAOYSA-N
MW639.07 g/mol
LogP6.00
Rot. Bonds12

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

3,3,5-trimethyl-1-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 51038281) has the molecular formula C31H42Cl3N5O3 and a molecular weight of 639.07 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-propyl-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-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
PubChem CID51038281
Molecular FormulaC31H42Cl3N5O3
Molecular Weight639.07 g/mol
Exact Mass637.24
IUPAC Name3,3,5-trimethyl-1-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21.Cl.Cl.Cl
InChIInChI=1S/C31H39N5O3.3ClH/c1-5-17-36-27-10-9-26(21-28(27)34(4)29(37)31(2,3)30(36)38)39-20-7-18-35(23-25-11-15-32-16-12-25)19-13-24-8-6-14-33-22-24;;;/h6,8-12,14-16,21-22H,5,7,13,17-20,23H2,1-4H3;3*1H
InChIKeyFUBHWJMCZYBNRU-UHFFFAOYSA-N
XLogP6.00
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.07
LogP ≤ 56.00
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-propyl-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-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 51038281) is 3,3,5-trimethyl-1-propyl-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-propyl-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-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is CCCN1C(=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-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The InChIKey is FUBHWJMCZYBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3.3ClH/c1-5-17-36-27-10-9-26(21-28(27)34(4)29(37)31(2,3)30(36)38)39-20-7-18-35(23-25-11-15-32-16-12-25)19-13-24-8-6-14-33-22-24;;;/h6,8-12,14-16,21-22H,5,7,13,17-20,23H2,1-4H3;3*1H.
What are the key properties of 3,3,5-trimethyl-1-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride?
3,3,5-trimethyl-1-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 639.07 g/mol, XLogP of 6.00, 12 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-propyl-7-[3-[2-pyridin-3-ylethyl(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 51038281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).