ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate

C21H23Cl2N3O3 — CID 91485072

IUPACethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccccc1[C@H]1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C21H23Cl2N3O3/c1-3-29-20(27)10-24-21(28)25-19-7-5-4-6-14(19)16-11-26(2)12-17-15(16)8-13(22)9-18(17)23/h4-9,16H,3,10-12H2,1-2H3,(H2,24,25,28)/t16-/m1/s1
InChIKeyGFNFBSTWZJYPBE-MRXNPFEDSA-N
MW436.34 g/mol
LogP4.26
Rot. Bonds5

About ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate (PubChem CID 91485072) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate
PubChem CID91485072
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Nameethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccccc1[C@H]1CN(C)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C21H23Cl2N3O3/c1-3-29-20(27)10-24-21(28)25-19-7-5-4-6-14(19)16-11-26(2)12-17-15(16)8-13(22)9-18(17)23/h4-9,16H,3,10-12H2,1-2H3,(H2,24,25,28)/t16-/m1/s1
InChIKeyGFNFBSTWZJYPBE-MRXNPFEDSA-N
XLogP4.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate (CID 91485072) is ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccccc1[C@H]1CN(C)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate?
The InChIKey is GFNFBSTWZJYPBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-3-29-20(27)10-24-21(28)25-19-7-5-4-6-14(19)16-11-26(2)12-17-15(16)8-13(22)9-18(17)23/h4-9,16H,3,10-12H2,1-2H3,(H2,24,25,28)/t16-/m1/s1.
What are the key properties of ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate has a molecular weight of 436.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 91485072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).