ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C27H36N2O5 — CID 92706089

IUPACethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CCN1CC(=O)Nc1cccc(CC)c1
InChIInChI=1S/C27H36N2O5/c1-5-19-10-9-11-21(14-19)28-26(30)18-29-13-12-20-15-24(32-6-2)25(33-7-3)16-22(20)23(29)17-27(31)34-8-4/h9-11,14-16,23H,5-8,12-13,17-18H2,1-4H3,(H,28,30)/t23-/m1/s1
InChIKeyLYNGYRZCBIDUAP-HSZRJFAPSA-N
MW468.59 g/mol
LogP4.54
Rot. Bonds11

About ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92706089) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID92706089
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Nameethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CCN1CC(=O)Nc1cccc(CC)c1
InChIInChI=1S/C27H36N2O5/c1-5-19-10-9-11-21(14-19)28-26(30)18-29-13-12-20-15-24(32-6-2)25(33-7-3)16-22(20)23(29)17-27(31)34-8-4/h9-11,14-16,23H,5-8,12-13,17-18H2,1-4H3,(H,28,30)/t23-/m1/s1
InChIKeyLYNGYRZCBIDUAP-HSZRJFAPSA-N
XLogP4.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92706089) is ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CCN1CC(=O)Nc1cccc(CC)c1.
What is the InChIKey of ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is LYNGYRZCBIDUAP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-5-19-10-9-11-21(14-19)28-26(30)18-29-13-12-20-15-24(32-6-2)25(33-7-3)16-22(20)23(29)17-27(31)34-8-4/h9-11,14-16,23H,5-8,12-13,17-18H2,1-4H3,(H,28,30)/t23-/m1/s1.
What are the key properties of ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 468.59 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-6,7-diethoxy-2-[2-(3-ethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92706089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).