1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea

C36H41N5O3 — CID 10817243

IUPAC1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C36H41N5O3/c1-39(2)29-12-8-9-27(20-29)37-35(44)38-32-33(42)40(16-15-36-21-24-17-25(22-36)19-26(18-24)23-36)30-13-6-7-14-31(30)41(34(32)43)28-10-4-3-5-11-28/h3-14,20,24-26,32H,15-19,21-23H2,1-2H3,(H2,37,38,44)
InChIKeyDZGCZNODFMJEHP-UHFFFAOYSA-N
MW591.76 g/mol
LogP6.56
Rot. Bonds7

About 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea

1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea (PubChem CID 10817243) has the molecular formula C36H41N5O3 and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
PubChem CID10817243
Molecular FormulaC36H41N5O3
Molecular Weight591.76 g/mol
Exact Mass591.32
IUPAC Name1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C36H41N5O3/c1-39(2)29-12-8-9-27(20-29)37-35(44)38-32-33(42)40(16-15-36-21-24-17-25(22-36)19-26(18-24)23-36)30-13-6-7-14-31(30)41(34(32)43)28-10-4-3-5-11-28/h3-14,20,24-26,32H,15-19,21-23H2,1-2H3,(H2,37,38,44)
InChIKeyDZGCZNODFMJEHP-UHFFFAOYSA-N
XLogP6.56
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea (CID 10817243) is 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea is CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC34CC5CC(CC(C5)C3)C4)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The InChIKey is DZGCZNODFMJEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3/c1-39(2)29-12-8-9-27(20-29)37-35(44)38-32-33(42)40(16-15-36-21-24-17-25(22-36)19-26(18-24)23-36)30-13-6-7-14-31(30)41(34(32)43)28-10-4-3-5-11-28/h3-14,20,24-26,32H,15-19,21-23H2,1-2H3,(H2,37,38,44).
What are the key properties of 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea has a molecular weight of 591.76 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1-adamantyl)ethyl]-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea is sourced from PubChem (CID 10817243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).