7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C33H36N6O4 — CID 70656478

IUPAC7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3ccc4nc[nH]c4c3)ccc21
InChIInChI=1S/C33H36N6O4/c1-6-39-27-10-8-23(17-28(27)36(5)31(41)33(3,4)32(39)42)19-37(18-22-7-9-25-26(16-22)35-20-34-25)13-14-38-12-11-29-24(30(38)40)15-21(2)43-29/h7-12,15-17,20H,6,13-14,18-19H2,1-5H3,(H,34,35)
InChIKeyTUNFSSZOUPYNEN-UHFFFAOYSA-N
MW580.69 g/mol
LogP4.84
Rot. Bonds8

About 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70656478) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70656478
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Name7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3ccc4nc[nH]c4c3)ccc21
InChIInChI=1S/C33H36N6O4/c1-6-39-27-10-8-23(17-28(27)36(5)31(41)33(3,4)32(39)42)19-37(18-22-7-9-25-26(16-22)35-20-34-25)13-14-38-12-11-29-24(30(38)40)15-21(2)43-29/h7-12,15-17,20H,6,13-14,18-19H2,1-5H3,(H,34,35)
InChIKeyTUNFSSZOUPYNEN-UHFFFAOYSA-N
XLogP4.84
TPSA107.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 70657177
1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-4-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
CID 70657127
1-ethyl-3,3,5-trimethyl-7-[[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(1,3-thiazol-5-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
CID 70656766
1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 50991739
1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 50991647
7-[3-[(5-chloro-2-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68674269
1-ethyl-7-[3-[(2-ethyl-3-pyridinyl)methyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 68675401
7-[[2-(2,7-dimethyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-[(4-methyl-3-pyridinyl)methyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 66961154
1-ethyl-3,3,5-trimethyl-7-[[[3-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)-1-(1,3-thiazol-5-yl)propyl]amino]methyl]-1,5-benzodiazepine-2,4-dione
CID 70656765
1-ethyl-3,3,5-trimethyl-7-[2-[(4-methyl-1,3-thiazol-5-yl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]ethyl]-1,5-benzodiazepine-2,4-dione
CID 66960505
1-ethyl-3,3,5-trimethyl-7-[4-[(2-methyl-3-pyridinyl)methyl-[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]butyl]-1,5-benzodiazepine-2,4-dione
CID 70657084
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

Frequently Asked Questions

What is the IUPAC name of 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70656478) is 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4oc(C)cc4c3=O)Cc3ccc4nc[nH]c4c3)ccc21.
What is the InChIKey of 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is TUNFSSZOUPYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-6-39-27-10-8-23(17-28(27)36(5)31(41)33(3,4)32(39)42)19-37(18-22-7-9-25-26(16-22)35-20-34-25)13-14-38-12-11-29-24(30(38)40)15-21(2)43-29/h7-12,15-17,20H,6,13-14,18-19H2,1-5H3,(H,34,35).
What are the key properties of 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 580.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3H-benzimidazol-5-ylmethyl-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).