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

C31H39N5O3 — CID 68674100

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccnc(C)c3)ccc21
InChIInChI=1S/C31H39N5O3/c1-6-36-27-11-10-26(20-28(27)34(5)29(37)31(3,4)30(36)38)39-18-8-16-35(17-13-24-9-7-14-32-21-24)22-25-12-15-33-23(2)19-25/h7,9-12,14-15,19-21H,6,8,13,16-18,22H2,1-5H3
InChIKeyWZHCQCZEKDDJPQ-UHFFFAOYSA-N
MW529.69 g/mol
LogP4.65
Rot. Bonds11

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

1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68674100) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68674100
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccnc(C)c3)ccc21
InChIInChI=1S/C31H39N5O3/c1-6-36-27-11-10-26(20-28(27)34(5)29(37)31(3,4)30(36)38)39-18-8-16-35(17-13-24-9-7-14-32-21-24)22-25-12-15-33-23(2)19-25/h7,9-12,14-15,19-21H,6,8,13,16-18,22H2,1-5H3
InChIKeyWZHCQCZEKDDJPQ-UHFFFAOYSA-N
XLogP4.65
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.65
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 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68674100) is 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCc3cccnc3)Cc3ccnc(C)c3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is WZHCQCZEKDDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-6-36-27-11-10-26(20-28(27)34(5)29(37)31(3,4)30(36)38)39-18-8-16-35(17-13-24-9-7-14-32-21-24)22-25-12-15-33-23(2)19-25/h7,9-12,14-15,19-21H,6,8,13,16-18,22H2,1-5H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 529.69 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-[(2-methyl-4-pyridinyl)methyl-(2-pyridin-3-ylethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68674100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).