7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride

C30H43Cl3N6O2 — CID 70656833

IUPAC7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3ccc(C)nc3C)Cc3cc(C)nn3C)ccc21.Cl.Cl.Cl
InChIInChI=1S/C30H40N6O2.3ClH/c1-9-36-26-13-11-23(17-27(26)33(7)28(37)30(5,6)29(36)38)18-35(19-25-16-21(3)32-34(25)8)15-14-24-12-10-20(2)31-22(24)4;;;/h10-13,16-17H,9,14-15,18-19H2,1-8H3;3*1H
InChIKeyGFRSYOKFHUCIEG-UHFFFAOYSA-N
MW626.07 g/mol
LogP5.61
Rot. Bonds8

About 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride

7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 70656833) has the molecular formula C30H43Cl3N6O2 and a molecular weight of 626.07 g/mol. Its IUPAC name is 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride.

Molecular Properties

Compound Name7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
PubChem CID70656833
Molecular FormulaC30H43Cl3N6O2
Molecular Weight626.07 g/mol
Exact Mass624.25
IUPAC Name7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3ccc(C)nc3C)Cc3cc(C)nn3C)ccc21.Cl.Cl.Cl
InChIInChI=1S/C30H40N6O2.3ClH/c1-9-36-26-13-11-23(17-27(26)33(7)28(37)30(5,6)29(36)38)18-35(19-25-16-21(3)32-34(25)8)15-14-24-12-10-20(2)31-22(24)4;;;/h10-13,16-17H,9,14-15,18-19H2,1-8H3;3*1H
InChIKeyGFRSYOKFHUCIEG-UHFFFAOYSA-N
XLogP5.61
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.07
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The IUPAC name of 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 70656833) is 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride.
What is the SMILES notation for 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The canonical SMILES for 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCc3ccc(C)nc3C)Cc3cc(C)nn3C)ccc21.Cl.Cl.Cl.
What is the InChIKey of 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The InChIKey is GFRSYOKFHUCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2.3ClH/c1-9-36-26-13-11-23(17-27(26)33(7)28(37)30(5,6)29(36)38)18-35(19-25-16-21(3)32-34(25)8)15-14-24-12-10-20(2)31-22(24)4;;;/h10-13,16-17H,9,14-15,18-19H2,1-8H3;3*1H.
What are the key properties of 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?
7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 626.07 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 70656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).