benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H23NO3 — CID 11404968

IUPACbenzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)CC1c2c(C)cccc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-15-7-6-10-18-11-12-22(19(20(15)18)13-16(2)23)21(24)25-14-17-8-4-3-5-9-17/h3-10,19H,11-14H2,1-2H3
InChIKeyOUEXGGJRVYTQSN-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.21
Rot. Bonds4

About benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11404968) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11404968
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namebenzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)CC1c2c(C)cccc2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO3/c1-15-7-6-10-18-11-12-22(19(20(15)18)13-16(2)23)21(24)25-14-17-8-4-3-5-9-17/h3-10,19H,11-14H2,1-2H3
InChIKeyOUEXGGJRVYTQSN-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11372842
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl N-(7-methyl-2,3-dihydro-1H-inden-1-yl)carbamate
CID 167740174
benzyl 6-bromo-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170648836
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71606648
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
benzyl (4R)-4-[(2,6-dimethylphenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 53243017

Frequently Asked Questions

What is the IUPAC name of benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11404968) is benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)CC1c2c(C)cccc2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OUEXGGJRVYTQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15-7-6-10-18-11-12-22(19(20(15)18)13-16(2)23)21(24)25-14-17-8-4-3-5-9-17/h3-10,19H,11-14H2,1-2H3.
What are the key properties of benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11404968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).