benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H27NO5 — CID 122204910

IUPACbenzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc(C2c3ccccc3CCN2C(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27NO5/c1-29-22-15-20(16-23(30-2)25(22)31-3)24-21-12-8-7-11-19(21)13-14-27(24)26(28)32-17-18-9-5-4-6-10-18/h4-12,15-16,24H,13-14,17H2,1-3H3
InChIKeyZZRUNNSHFCQBGD-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.00
Rot. Bonds6

About benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 122204910) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID122204910
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namebenzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1cc(C2c3ccccc3CCN2C(=O)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27NO5/c1-29-22-15-20(16-23(30-2)25(22)31-3)24-21-12-8-7-11-19(21)13-14-27(24)26(28)32-17-18-9-5-4-6-10-18/h4-12,15-16,24H,13-14,17H2,1-3H3
InChIKeyZZRUNNSHFCQBGD-UHFFFAOYSA-N
XLogP5.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92772095

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 122204910) is benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cc(C2c3ccccc3CCN2C(=O)OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZZRUNNSHFCQBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-29-22-15-20(16-23(30-2)25(22)31-3)24-21-12-8-7-11-19(21)13-14-27(24)26(28)32-17-18-9-5-4-6-10-18/h4-12,15-16,24H,13-14,17H2,1-3H3.
What are the key properties of benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 122204910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).