7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C31H39N5O2 — CID 70657292

IUPAC7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCc3cccnc3)Cc3ccc(C)nc3C)ccc21
InChIInChI=1S/C31H39N5O2/c1-7-36-27-13-11-24(19-28(27)34(6)29(37)31(4,5)30(36)38)14-17-35(18-15-25-9-8-16-32-20-25)21-26-12-10-22(2)33-23(26)3/h8-13,16,19-20H,7,14-15,17-18,21H2,1-6H3
InChIKeyWIYRCNMLEJPWTG-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.74
Rot. Bonds9

About 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70657292) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70657292
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCc3cccnc3)Cc3ccc(C)nc3C)ccc21
InChIInChI=1S/C31H39N5O2/c1-7-36-27-13-11-24(19-28(27)34(6)29(37)31(4,5)30(36)38)14-17-35(18-15-25-9-8-16-32-20-25)21-26-12-10-22(2)33-23(26)3/h8-13,16,19-20H,7,14-15,17-18,21H2,1-6H3
InChIKeyWIYRCNMLEJPWTG-UHFFFAOYSA-N
XLogP4.74
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70657292) is 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCN(CCc3cccnc3)Cc3ccc(C)nc3C)ccc21.
What is the InChIKey of 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is WIYRCNMLEJPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-7-36-27-13-11-24(19-28(27)34(6)29(37)31(4,5)30(36)38)14-17-35(18-15-25-9-8-16-32-20-25)21-26-12-10-22(2)33-23(26)3/h8-13,16,19-20H,7,14-15,17-18,21H2,1-6H3.
What are the key properties of 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 513.69 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2,6-dimethyl-3-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]ethyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70657292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).