tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H38N2O4 — CID 10319880

IUPACtert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC[C@@H](/N=C/N1CCc2cc(OC)ccc2[C@@H]1CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H38N2O4/c1-23(2,3)21(15-28-7)25-16-26-12-11-17-13-18(29-8)9-10-19(17)20(26)14-22(27)30-24(4,5)6/h9-10,13,16,20-21H,11-12,14-15H2,1-8H3/b25-16+/t20-,21+/m0/s1
InChIKeyYQFCKYWVLHKIDV-JLCFHOEASA-N
MW418.58 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate

tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 10319880) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID10319880
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Nametert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC[C@@H](/N=C/N1CCc2cc(OC)ccc2[C@@H]1CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H38N2O4/c1-23(2,3)21(15-28-7)25-16-26-12-11-17-13-18(29-8)9-10-19(17)20(26)14-22(27)30-24(4,5)6/h9-10,13,16,20-21H,11-12,14-15H2,1-8H3/b25-16+/t20-,21+/m0/s1
InChIKeyYQFCKYWVLHKIDV-JLCFHOEASA-N
XLogP4.42
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 10319880) is tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC[C@@H](/N=C/N1CCc2cc(OC)ccc2[C@@H]1CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is YQFCKYWVLHKIDV-JLCFHOEASA-N. The full InChI is InChI=1S/C24H38N2O4/c1-23(2,3)21(15-28-7)25-16-26-12-11-17-13-18(29-8)9-10-19(17)20(26)14-22(27)30-24(4,5)6/h9-10,13,16,20-21H,11-12,14-15H2,1-8H3/b25-16+/t20-,21+/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 418.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-6-methoxy-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]iminomethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 10319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).