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

C27H23Cl2N3O2 — CID 67541700

IUPACcyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCC2CCCC2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C27H23Cl2N3O2/c28-23-10-9-17(12-24(23)29)21-11-18-14-31-26(32-27(33)34-15-16-5-1-2-6-16)22(13-30)25(18)20-8-4-3-7-19(20)21/h3-4,7-10,12,14,16,21H,1-2,5-6,11,15H2,(H,31,32,33)
InChIKeyIVPNPVIIWBWPLZ-UHFFFAOYSA-N
MW492.41 g/mol
LogP7.35
Rot. Bonds4

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

cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (PubChem CID 67541700) has the molecular formula C27H23Cl2N3O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
PubChem CID67541700
Molecular FormulaC27H23Cl2N3O2
Molecular Weight492.41 g/mol
Exact Mass491.12
IUPAC Namecyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
SMILESN#Cc1c(NC(=O)OCC2CCCC2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C27H23Cl2N3O2/c28-23-10-9-17(12-24(23)29)21-11-18-14-31-26(32-27(33)34-15-16-5-1-2-6-16)22(13-30)25(18)20-8-4-3-7-19(20)21/h3-4,7-10,12,14,16,21H,1-2,5-6,11,15H2,(H,31,32,33)
InChIKeyIVPNPVIIWBWPLZ-UHFFFAOYSA-N
XLogP7.35
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

butyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541419
(2-chloro-2-phenylethyl) N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 91015581
2-pyridin-2-ylethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541105
2-(2-methylphenyl)ethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541295
benzyl N-[1-cyano-6-(3,4-dichlorophenyl)-4-(trifluoromethyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 67541566
(2-methoxyphenyl)methyl N-[6-(3,4-dichlorophenyl)-1-isocyano-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate
CID 59489938
2-piperidin-1-ylethyl N-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]carbamate
CID 59489933
(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
1-[6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 46830928
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
N-[4-[2-(cyclohexylamino)ethyl]phenyl]-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 118350173

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The IUPAC name of cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate (CID 67541700) is cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate.
What is the SMILES notation for cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The canonical SMILES for cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is N#Cc1c(NC(=O)OCC2CCCC2)ncc2c1-c1ccccc1C(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
The InChIKey is IVPNPVIIWBWPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2/c28-23-10-9-17(12-24(23)29)21-11-18-14-31-26(32-27(33)34-15-16-5-1-2-6-16)22(13-30)25(18)20-8-4-3-7-19(20)21/h3-4,7-10,12,14,16,21H,1-2,5-6,11,15H2,(H,31,32,33).
What are the key properties of cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate?
cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate has a molecular weight of 492.41 g/mol, XLogP of 7.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl N-[1-cyano-6-(3,4-dichlorophenyl)-5,6-dihydrobenzo[f]isoquinolin-2-yl]carbamate is sourced from PubChem (CID 67541700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).