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

C34H36N4O4 — CID 10745531

IUPAC[3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCN(C)c1cccc(OC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3C4CC5CC(C4)CC3C5)C2=O)c1
InChIInChI=1S/C34H36N4O4/c1-36(2)26-11-8-12-27(20-26)42-34(41)35-30-32(39)37(25-9-4-3-5-10-25)28-13-6-7-14-29(28)38(33(30)40)31-23-16-21-15-22(18-23)19-24(31)17-21/h3-14,20-24,30-31H,15-19H2,1-2H3,(H,35,41)
InChIKeyJCJNWACFOVQPJU-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.75
Rot. Bonds5

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

[3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 10745531) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
PubChem CID10745531
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name[3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
SMILESCN(C)c1cccc(OC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3C4CC5CC(C4)CC3C5)C2=O)c1
InChIInChI=1S/C34H36N4O4/c1-36(2)26-11-8-12-27(20-26)42-34(41)35-30-32(39)37(25-9-4-3-5-10-25)28-13-6-7-14-29(28)38(33(30)40)31-23-16-21-15-22(18-23)19-24(31)17-21/h3-14,20-24,30-31H,15-19H2,1-2H3,(H,35,41)
InChIKeyJCJNWACFOVQPJU-UHFFFAOYSA-N
XLogP5.75
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
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 [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate (CID 10745531) is [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is CN(C)c1cccc(OC(=O)NC2C(=O)N(c3ccccc3)c3ccccc3N(C3C4CC5CC(C4)CC3C5)C2=O)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is JCJNWACFOVQPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-36(2)26-11-8-12-27(20-26)42-34(41)35-30-32(39)37(25-9-4-3-5-10-25)28-13-6-7-14-29(28)38(33(30)40)31-23-16-21-15-22(18-23)19-24(31)17-21/h3-14,20-24,30-31H,15-19H2,1-2H3,(H,35,41).
What are the key properties of [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate?
[3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 564.69 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] N-[1-(2-adamantyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 10745531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).