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

C29H41Cl3N6O2 — CID 70656993

IUPAC7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-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(CCc3cnccc3C)Cc3cc(C)nn3C)ccc21.Cl.Cl.Cl
InChIInChI=1S/C29H38N6O2.3ClH/c1-8-35-25-10-9-22(16-26(25)32(6)27(36)29(4,5)28(35)37)18-34(19-24-15-21(3)31-33(24)7)14-12-23-17-30-13-11-20(23)2;;;/h9-11,13,15-17H,8,12,14,18-19H2,1-7H3;3*1H
InChIKeyNRMLZGOIOHMNEC-UHFFFAOYSA-N
MW612.05 g/mol
LogP5.30
Rot. Bonds8

About 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-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-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride (PubChem CID 70656993) has the molecular formula C29H41Cl3N6O2 and a molecular weight of 612.05 g/mol. Its IUPAC name is 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-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-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
PubChem CID70656993
Molecular FormulaC29H41Cl3N6O2
Molecular Weight612.05 g/mol
Exact Mass610.24
IUPAC Name7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-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(CCc3cnccc3C)Cc3cc(C)nn3C)ccc21.Cl.Cl.Cl
InChIInChI=1S/C29H38N6O2.3ClH/c1-8-35-25-10-9-22(16-26(25)32(6)27(36)29(4,5)28(35)37)18-34(19-24-15-21(3)31-33(24)7)14-12-23-17-30-13-11-20(23)2;;;/h9-11,13,15-17H,8,12,14,18-19H2,1-7H3;3*1H
InChIKeyNRMLZGOIOHMNEC-UHFFFAOYSA-N
XLogP5.30
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.05
LogP ≤ 55.30
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-(4-methyl-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-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride (CID 70656993) is 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-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-(4-methyl-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-(4-methyl-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(CCc3cnccc3C)Cc3cc(C)nn3C)ccc21.Cl.Cl.Cl.
What is the InChIKey of 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride?
The InChIKey is NRMLZGOIOHMNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2.3ClH/c1-8-35-25-10-9-22(16-26(25)32(6)27(36)29(4,5)28(35)37)18-34(19-24-15-21(3)31-33(24)7)14-12-23-17-30-13-11-20(23)2;;;/h9-11,13,15-17H,8,12,14,18-19H2,1-7H3;3*1H.
What are the key properties of 7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-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-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride has a molecular weight of 612.05 g/mol, XLogP of 5.30, 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-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride is sourced from PubChem (CID 70656993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).