5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione

C32H39N5O2 — CID 54029857

IUPAC5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione
SMILESO=c1c(=NNc2ccccc2)c(=O)n(CC23CC4CC(CC(C4)C2)C3)c2ccccc2n1CCN1CCCC1
InChIInChI=1S/C32H39N5O2/c38-30-29(34-33-26-8-2-1-3-9-26)31(39)37(22-32-19-23-16-24(20-32)18-25(17-23)21-32)28-11-5-4-10-27(28)36(30)15-14-35-12-6-7-13-35/h1-5,8-11,23-25,33H,6-7,12-22H2
InChIKeyLEURFQYEIQHEMH-UHFFFAOYSA-N
MW525.70 g/mol
LogP4.40
Rot. Bonds7

About 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione

5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 54029857) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID54029857
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione
SMILESO=c1c(=NNc2ccccc2)c(=O)n(CC23CC4CC(CC(C4)C2)C3)c2ccccc2n1CCN1CCCC1
InChIInChI=1S/C32H39N5O2/c38-30-29(34-33-26-8-2-1-3-9-26)31(39)37(22-32-19-23-16-24(20-32)18-25(17-23)21-32)28-11-5-4-10-27(28)36(30)15-14-35-12-6-7-13-35/h1-5,8-11,23-25,33H,6-7,12-22H2
InChIKeyLEURFQYEIQHEMH-UHFFFAOYSA-N
XLogP4.40
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione (CID 54029857) is 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione is O=c1c(=NNc2ccccc2)c(=O)n(CC23CC4CC(CC(C4)C2)C3)c2ccccc2n1CCN1CCCC1.
What is the InChIKey of 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is LEURFQYEIQHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c38-30-29(34-33-26-8-2-1-3-9-26)31(39)37(22-32-19-23-16-24(20-32)18-25(17-23)21-32)28-11-5-4-10-27(28)36(30)15-14-35-12-6-7-13-35/h1-5,8-11,23-25,33H,6-7,12-22H2.
What are the key properties of 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione?
5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 525.70 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethyl)-3-(phenylhydrazinylidene)-1-(2-pyrrolidin-1-ylethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 54029857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).