ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate

C19H21ClN2O2 — CID 14493706

IUPACethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate
SMILESCCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-3-24-19(23)21-18-6-4-5-15-16(11-22(2)12-17(15)18)13-7-9-14(20)10-8-13/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyFPTRJSPPLNSVIB-MRXNPFEDSA-N
MW344.84 g/mol
LogP4.49
Rot. Bonds3

About ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate

ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate (PubChem CID 14493706) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate
PubChem CID14493706
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Nameethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate
SMILESCCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-3-24-19(23)21-18-6-4-5-15-16(11-22(2)12-17(15)18)13-7-9-14(20)10-8-13/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyFPTRJSPPLNSVIB-MRXNPFEDSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate?
The IUPAC name of ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate (CID 14493706) is ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate.
What is the SMILES notation for ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate?
The canonical SMILES for ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate is CCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate?
The InChIKey is FPTRJSPPLNSVIB-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-3-24-19(23)21-18-6-4-5-15-16(11-22(2)12-17(15)18)13-7-9-14(20)10-8-13/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate?
ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate has a molecular weight of 344.84 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4R)-4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamate is sourced from PubChem (CID 14493706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).