[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

C28H29N7O3 — CID 174021040

IUPAC[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
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C)nc1N1CCOC[C@H]1C
InChIInChI=1S/C28H29N7O3/c1-17-12-13-21(26(31-17)35-14-15-37-16-18(35)2)24(29)38-28(30)34-25-27(36)32-22-11-7-6-10-20(22)23(33-25)19-8-4-3-5-9-19/h3-13,18,25,29H,14-16H2,1-2H3,(H2,30,34)(H,32,36)/b29-24+/t18-,25?/m1/s1
InChIKeyHIKZCZYSRWGARN-KYRFUQBZSA-N
MW511.59 g/mol
LogP3.09
Rot. Bonds4

About [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

[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 (PubChem CID 174021040) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID174021040
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name[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
SMILES[H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C)nc1N1CCOC[C@H]1C
InChIInChI=1S/C28H29N7O3/c1-17-12-13-21(26(31-17)35-14-15-37-16-18(35)2)24(29)38-28(30)34-25-27(36)32-22-11-7-6-10-20(22)23(33-25)19-8-4-3-5-9-19/h3-13,18,25,29H,14-16H2,1-2H3,(H2,30,34)(H,32,36)/b29-24+/t18-,25?/m1/s1
InChIKeyHIKZCZYSRWGARN-KYRFUQBZSA-N
XLogP3.09
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(C)nc1N1CCOC[C@H]1C.
What is the InChIKey of [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?
The InChIKey is HIKZCZYSRWGARN-KYRFUQBZSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-12-13-21(26(31-17)35-14-15-37-16-18(35)2)24(29)38-28(30)34-25-27(36)32-22-11-7-6-10-20(22)23(33-25)19-8-4-3-5-9-19/h3-13,18,25,29H,14-16H2,1-2H3,(H2,30,34)(H,32,36)/b29-24+/t18-,25?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 511.59 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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] 6-methyl-2-[(3R)-3-methylmorpholin-4-yl]pyridine-3-carboximidate is sourced from PubChem (CID 174021040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).