ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

C21H17Cl2N5O5 — CID 170674598

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)CCNC3=O)c(Cl)c1
InChIInChI=1S/C21H17Cl2N5O5/c1-2-32-21(31)26-20(30)17(10-24)28-27-12-8-15(22)18(16(23)9-12)33-13-3-4-14-11(7-13)5-6-25-19(14)29/h3-4,7-9,27H,2,5-6H2,1H3,(H,25,29)(H,26,30,31)
InChIKeyRZFOMNZZLUZCIO-UHFFFAOYSA-N
MW490.30 g/mol
LogP3.64
Rot. Bonds6

About ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 170674598) has the molecular formula C21H17Cl2N5O5 and a molecular weight of 490.30 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID170674598
Molecular FormulaC21H17Cl2N5O5
Molecular Weight490.30 g/mol
Exact Mass489.06
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)CCNC3=O)c(Cl)c1
InChIInChI=1S/C21H17Cl2N5O5/c1-2-32-21(31)26-20(30)17(10-24)28-27-12-8-15(22)18(16(23)9-12)33-13-3-4-14-11(7-13)5-6-25-19(14)29/h3-4,7-9,27H,2,5-6H2,1H3,(H,25,29)(H,26,30,31)
InChIKeyRZFOMNZZLUZCIO-UHFFFAOYSA-N
XLogP3.64
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674564
carbamoyl 2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)oxy]phenyl]hydrazinylidene]acetate
CID 175217222
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922208
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(4-chloro-2-oxospiro[1H-indole-3,1'-cyclopropane]-5-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163293774

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate (CID 170674598) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)CCNC3=O)c(Cl)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is RZFOMNZZLUZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O5/c1-2-32-21(31)26-20(30)17(10-24)28-27-12-8-15(22)18(16(23)9-12)33-13-3-4-14-11(7-13)5-6-25-19(14)29/h3-4,7-9,27H,2,5-6H2,1H3,(H,25,29)(H,26,30,31).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 490.30 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 170674598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).