benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H29NO4 — CID 11372842

IUPACbenzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cccc2c1C(CC(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C24H29NO4/c1-17-9-8-12-19-13-14-25(23(27)28-16-18-10-6-5-7-11-18)20(22(17)19)15-21(26)29-24(2,3)4/h5-12,20H,13-16H2,1-4H3
InChIKeyMXXOQGTWIPLEQR-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.96
Rot. Bonds4

About benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11372842) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11372842
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namebenzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1cccc2c1C(CC(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C24H29NO4/c1-17-9-8-12-19-13-14-25(23(27)28-16-18-10-6-5-7-11-18)20(22(17)19)15-21(26)29-24(2,3)4/h5-12,20H,13-16H2,1-4H3
InChIKeyMXXOQGTWIPLEQR-UHFFFAOYSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11404968
tert-butyl 1-(fluoromethoxy)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172743679
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 158771336
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21064790
tert-butyl 1-(1,3-oxazol-2-yl)-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172821116
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514

Frequently Asked Questions

What is the IUPAC name of benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11372842) is benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1cccc2c1C(CC(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MXXOQGTWIPLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-17-9-8-12-19-13-14-25(23(27)28-16-18-10-6-5-7-11-18)20(22(17)19)15-21(26)29-24(2,3)4/h5-12,20H,13-16H2,1-4H3.
What are the key properties of benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11372842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).