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

C26H20Cl2N6O5 — CID 170674564

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(c2cccnc2)C3=O)c(Cl)c1
InChIInChI=1S/C26H20Cl2N6O5/c1-2-38-26(37)31-24(35)22(13-29)33-32-16-11-20(27)23(21(28)12-16)39-18-5-6-19-15(10-18)7-9-34(25(19)36)17-4-3-8-30-14-17/h3-6,8,10-12,14,32H,2,7,9H2,1H3,(H,31,35,37)
InChIKeyVCHUOIXHWVAPID-UHFFFAOYSA-N
MW567.39 g/mol
LogP4.95
Rot. Bonds7

About 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

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 (PubChem CID 170674564) has the molecular formula C26H20Cl2N6O5 and a molecular weight of 567.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
PubChem CID170674564
Molecular FormulaC26H20Cl2N6O5
Molecular Weight567.39 g/mol
Exact Mass566.09
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(c2cccnc2)C3=O)c(Cl)c1
InChIInChI=1S/C26H20Cl2N6O5/c1-2-38-26(37)31-24(35)22(13-29)33-32-16-11-20(27)23(21(28)12-16)39-18-5-6-19-15(10-18)7-9-34(25(19)36)17-4-3-8-30-14-17/h3-6,8,10-12,14,32H,2,7,9H2,1H3,(H,31,35,37)
InChIKeyVCHUOIXHWVAPID-UHFFFAOYSA-N
XLogP4.95
TPSA146.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(c2cccnc2)C3=O)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is VCHUOIXHWVAPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N6O5/c1-2-38-26(37)31-24(35)22(13-29)33-32-16-11-20(27)23(21(28)12-16)39-18-5-6-19-15(10-18)7-9-34(25(19)36)17-4-3-8-30-14-17/h3-6,8,10-12,14,32H,2,7,9H2,1H3,(H,31,35,37).
What are the key properties of 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?
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 has a molecular weight of 567.39 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170674564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).