1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C36H44N6O4 — CID 66961014

IUPAC1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3ccncc3)Cc3ccc4c(c3)N(C)C(=O)C(C)(C)C(=O)N4CC)ccc21
InChIInChI=1S/C36H44N6O4/c1-9-41-27-13-11-25(19-29(27)38(7)31(43)35(3,4)33(41)45)22-40(21-24-15-17-37-18-16-24)23-26-12-14-28-30(20-26)39(8)32(44)36(5,6)34(46)42(28)10-2/h11-20H,9-10,21-23H2,1-8H3
InChIKeyUUUDKRZOOWYABP-UHFFFAOYSA-N
MW624.79 g/mol
LogP4.99
Rot. Bonds8

About 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 66961014) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID66961014
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3ccncc3)Cc3ccc4c(c3)N(C)C(=O)C(C)(C)C(=O)N4CC)ccc21
InChIInChI=1S/C36H44N6O4/c1-9-41-27-13-11-25(19-29(27)38(7)31(43)35(3,4)33(41)45)22-40(21-24-15-17-37-18-16-24)23-26-12-14-28-30(20-26)39(8)32(44)36(5,6)34(46)42(28)10-2/h11-20H,9-10,21-23H2,1-8H3
InChIKeyUUUDKRZOOWYABP-UHFFFAOYSA-N
XLogP4.99
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.99
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 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 66961014) is 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(Cc3ccncc3)Cc3ccc4c(c3)N(C)C(=O)C(C)(C)C(=O)N4CC)ccc21.
What is the InChIKey of 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is UUUDKRZOOWYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-9-41-27-13-11-25(19-29(27)38(7)31(43)35(3,4)33(41)45)22-40(21-24-15-17-37-18-16-24)23-26-12-14-28-30(20-26)39(8)32(44)36(5,6)34(46)42(28)10-2/h11-20H,9-10,21-23H2,1-8H3.
What are the key properties of 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 624.79 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66961014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).