[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate

C27H28N6O2 — CID 174021078

IUPAC[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1=CCC(N2CCCC2)C=C1
InChIInChI=1S/C27H28N6O2/c28-24(19-12-14-20(15-13-19)33-16-6-7-17-33)35-27(29)32-25-26(34)30-22-11-5-4-10-21(22)23(31-25)18-8-2-1-3-9-18/h1-5,8-14,20,25,28H,6-7,15-17H2,(H2,29,32)(H,30,34)/b28-24+
InChIKeyBOXYYKHJFPLPMY-ZZIIXHQDSA-N
MW468.56 g/mol
LogP3.46
Rot. Bonds4

About [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate (PubChem CID 174021078) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate.

Molecular Properties

Compound Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate
PubChem CID174021078
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1=CCC(N2CCCC2)C=C1
InChIInChI=1S/C27H28N6O2/c28-24(19-12-14-20(15-13-19)33-16-6-7-17-33)35-27(29)32-25-26(34)30-22-11-5-4-10-21(22)23(31-25)18-8-2-1-3-9-18/h1-5,8-14,20,25,28H,6-7,15-17H2,(H2,29,32)(H,30,34)/b28-24+
InChIKeyBOXYYKHJFPLPMY-ZZIIXHQDSA-N
XLogP3.46
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate?
The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate (CID 174021078) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate.
What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate?
The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)C1=CCC(N2CCCC2)C=C1.
What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate?
The InChIKey is BOXYYKHJFPLPMY-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H28N6O2/c28-24(19-12-14-20(15-13-19)33-16-6-7-17-33)35-27(29)32-25-26(34)30-22-11-5-4-10-21(22)23(31-25)18-8-2-1-3-9-18/h1-5,8-14,20,25,28H,6-7,15-17H2,(H2,29,32)(H,30,34)/b28-24+.
What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate?
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate has a molecular weight of 468.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-pyrrolidin-1-ylcyclohexa-1,5-diene-1-carboximidate is sourced from PubChem (CID 174021078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).