[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate

C26H28N8O3 — CID 174021157

IUPAC[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cn(CC)nc1N1CCOCC1
InChIInChI=1S/C26H28N8O3/c1-2-34-16-19(24(32-34)33-12-14-36-15-13-33)22(27)37-26(28)31-23-25(35)29-20-11-7-6-10-18(20)21(30-23)17-8-4-3-5-9-17/h3-11,16,23,27H,2,12-15H2,1H3,(H2,28,31)(H,29,35)/b27-22+
InChIKeyDSIVVSQZEZMVHA-HPNDGRJYSA-N
MW500.56 g/mol
LogP2.21
Rot. Bonds5

About [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate (PubChem CID 174021157) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate.

Molecular Properties

Compound Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate
PubChem CID174021157
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cn(CC)nc1N1CCOCC1
InChIInChI=1S/C26H28N8O3/c1-2-34-16-19(24(32-34)33-12-14-36-15-13-33)22(27)37-26(28)31-23-25(35)29-20-11-7-6-10-18(20)21(30-23)17-8-4-3-5-9-17/h3-11,16,23,27H,2,12-15H2,1H3,(H2,28,31)(H,29,35)/b27-22+
InChIKeyDSIVVSQZEZMVHA-HPNDGRJYSA-N
XLogP2.21
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 142553258
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
CID 153040452
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 138514992
[N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 6-methyl-2-morpholin-4-ylpyridine-3-carboximidate
CID 174021102
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate
CID 145236326
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
CID 174020957
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-fluoro-4-morpholin-4-ylbenzenecarboximidate
CID 138515285
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
CID 145236494
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylpyrimidine-5-carboximidate
CID 138515507
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate
CID 138515028
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate
CID 138515203
[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-(2-methoxyphenyl)-5-morpholin-4-yl-1,3-thiazole-4-carboximidate
CID 138515045

Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate?
The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate (CID 174021157) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate.
What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate?
The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cn(CC)nc1N1CCOCC1.
What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate?
The InChIKey is DSIVVSQZEZMVHA-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-2-34-16-19(24(32-34)33-12-14-36-15-13-33)22(27)37-26(28)31-23-25(35)29-20-11-7-6-10-18(20)21(30-23)17-8-4-3-5-9-17/h3-11,16,23,27H,2,12-15H2,1H3,(H2,28,31)(H,29,35)/b27-22+.
What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate?
[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate has a molecular weight of 500.56 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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] 1-ethyl-3-morpholin-4-ylpyrazole-4-carboximidate is sourced from PubChem (CID 174021157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).