tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H27NO4 — CID 22888481

IUPACtert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-16(25)21-20-11-10-19(27-15-17-8-6-5-7-9-17)14-18(20)12-13-24(21)22(26)28-23(2,3)4/h5-11,14,21H,12-13,15H2,1-4H3
InChIKeyDUXBOLCJDBRVTD-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22888481) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22888481
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Nametert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-16(25)21-20-11-10-19(27-15-17-8-6-5-7-9-17)14-18(20)12-13-24(21)22(26)28-23(2,3)4/h5-11,14,21H,12-13,15H2,1-4H3
InChIKeyDUXBOLCJDBRVTD-UHFFFAOYSA-N
XLogP4.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-2-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethanone
CID 71052926
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441789
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143447307
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22888481) is tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DUXBOLCJDBRVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(25)21-20-11-10-19(27-15-17-8-6-5-7-9-17)14-18(20)12-13-24(21)22(26)28-23(2,3)4/h5-11,14,21H,12-13,15H2,1-4H3.
What are the key properties of tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22888481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).