ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

C27H27N3O4 — CID 70056025

IUPACethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CC(=O)N(C)c2ccc(C#CCCCC#N)cc2C1=O
InChIInChI=1S/C27H27N3O4/c1-3-34-26(32)18-24(21-12-8-6-9-13-21)30-19-25(31)29(2)23-15-14-20(17-22(23)27(30)33)11-7-4-5-10-16-28/h6,8-9,12-15,17,24H,3-5,10,18-19H2,1-2H3
InChIKeyNKJUCTOVDKMWMP-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.85
Rot. Bonds7

About ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 70056025) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
PubChem CID70056025
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Nameethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1CC(=O)N(C)c2ccc(C#CCCCC#N)cc2C1=O
InChIInChI=1S/C27H27N3O4/c1-3-34-26(32)18-24(21-12-8-6-9-13-21)30-19-25(31)29(2)23-15-14-20(17-22(23)27(30)33)11-7-4-5-10-16-28/h6,8-9,12-15,17,24H,3-5,10,18-19H2,1-2H3
InChIKeyNKJUCTOVDKMWMP-UHFFFAOYSA-N
XLogP3.85
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[1-methyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-ynyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 70056143
ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate
CID 22905413
ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70056991
ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70054781
3-[7-(5-aminopentyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
CID 22904995
ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70055829
ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 22905403
3-[7-(5-aminopent-1-ynyl)-1-benzhydryl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 70064531
ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate
CID 10007785
ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70057446
ethyl 3-[1-benzyl-7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 22904969
ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 70057484

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 70056025) is ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CC(=O)N(C)c2ccc(C#CCCCC#N)cc2C1=O.
What is the InChIKey of ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The InChIKey is NKJUCTOVDKMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-34-26(32)18-24(21-12-8-6-9-13-21)30-19-25(31)29(2)23-15-14-20(17-22(23)27(30)33)11-7-4-5-10-16-28/h6,8-9,12-15,17,24H,3-5,10,18-19H2,1-2H3.
What are the key properties of ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 457.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 70056025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).