2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

C28H20Cl2N4O2 — CID 67541105

IUPAC2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCCc2ccccn2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C28H20Cl2N4O2/c29-24-9-8-17(14-25(24)30)22-13-18-16-33-27(23(15-31)26(18)21-7-2-1-6-20(21)22)34-28(35)36-12-10-19-5-3-4-11-32-19/h1-9,11,14,16,22H,10,12-13H2,(H,33,34,35)
InChIKeyTWAWXVCMRNGYMT-UHFFFAOYSA-N
MW515.40 g/mol
LogP6.80
Rot. Bonds5

About 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate

2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 67541105) has the molecular formula C28H20Cl2N4O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID67541105
Molecular FormulaC28H20Cl2N4O2
Molecular Weight515.40 g/mol
Exact Mass514.10
IUPAC Name2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCCc2ccccn2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C28H20Cl2N4O2/c29-24-9-8-17(14-25(24)30)22-13-18-16-33-27(23(15-31)26(18)21-7-2-1-6-20(21)22)34-28(35)36-12-10-19-5-3-4-11-32-19/h1-9,11,14,16,22H,10,12-13H2,(H,33,34,35)
InChIKeyTWAWXVCMRNGYMT-UHFFFAOYSA-N
XLogP6.80
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate with MolForge

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Related Compounds

2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541295
butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541419
cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541700
(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 91015581
(4-tert-butylphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-(2-chlorophenyl)ethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;(3,4-difluorophenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate;2-pyridin-2-ylethyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 159622190
benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541566
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
CID 59489933
6-(3,4-dichlorophenyl)-2-methyl-5,6-dihydrobenzo[h]quinazoline
CID 3344455
[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-[3-(dimethylamino)propyl]carbamic acid
CID 118339670
2-(dimethylamino)ethyl N-[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate;2-[4-[[6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate;2-[4-[[6-(4-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl methanesulfonate
CID 158504826
2-pyridin-2-ylethyl N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 3350634
[(6S)-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-(3-morpholin-4-ylpropyl)carbamic acid
CID 67542578

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 67541105) is 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is N#Cc1c(NC(=O)OCCc2ccccn2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is TWAWXVCMRNGYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O2/c29-24-9-8-17(14-25(24)30)22-13-18-16-33-27(23(15-31)26(18)21-7-2-1-6-20(21)22)34-28(35)36-12-10-19-5-3-4-11-32-19/h1-9,11,14,16,22H,10,12-13H2,(H,33,34,35).
What are the key properties of 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 515.40 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 67541105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).