[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate

C27H27N7O3 — CID 138515203

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccnc1N1CCOC[C@H]1C
InChIInChI=1S/C27H27N7O3/c1-17-16-36-15-14-34(17)25-20(11-7-13-30-25)23(28)37-27(29)33-24-26(35)31-21-12-6-5-10-19(21)22(32-24)18-8-3-2-4-9-18/h2-13,17,24,28H,14-16H2,1H3,(H2,29,33)(H,31,35)/b28-23+/t17-,24?/m1/s1
InChIKeyWTGJZORGIQRUPS-LBGYSWQKSA-N
MW497.56 g/mol
LogP2.78
Rot. Bonds4

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate (PubChem CID 138515203) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate
PubChem CID138515203
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccnc1N1CCOC[C@H]1C
InChIInChI=1S/C27H27N7O3/c1-17-16-36-15-14-34(17)25-20(11-7-13-30-25)23(28)37-27(29)33-24-26(35)31-21-12-6-5-10-19(21)22(32-24)18-8-3-2-4-9-18/h2-13,17,24,28H,14-16H2,1H3,(H2,29,33)(H,31,35)/b28-23+/t17-,24?/m1/s1
InChIKeyWTGJZORGIQRUPS-LBGYSWQKSA-N
XLogP2.78
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 6-methyl-2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate
CID 174021040
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] 5-(3-methylmorpholin-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboximidate
CID 142553183
[(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'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-pyrrolidin-1-ylbenzenecarboximidate
CID 145236668
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] pyridine-2-carboximidate
CID 138515225
[(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] 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

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate?
The IUPAC name of [(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) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccnc1N1CCOC[C@H]1C.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate?
The InChIKey is WTGJZORGIQRUPS-LBGYSWQKSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-17-16-36-15-14-34(17)25-20(11-7-13-30-25)23(28)37-27(29)33-24-26(35)31-21-12-6-5-10-19(21)22(32-24)18-8-3-2-4-9-18/h2-13,17,24,28H,14-16H2,1H3,(H2,29,33)(H,31,35)/b28-23+/t17-,24?/m1/s1.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate has a molecular weight of 497.56 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate is sourced from PubChem (CID 138515203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).