benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H23NO2 — CID 84511536

IUPACbenzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C20H23NO2/c1-15(2)18-9-8-17-10-11-21(13-19(17)12-18)20(22)23-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyHFXFJCAOWYMSGH-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.50
Rot. Bonds3

About benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 84511536) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID84511536
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namebenzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C20H23NO2/c1-15(2)18-9-8-17-10-11-21(13-19(17)12-18)20(22)23-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3
InChIKeyHFXFJCAOWYMSGH-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 138492194
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
benzyl 7-[4-(3-hydroxypropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159058886

Frequently Asked Questions

What is the IUPAC name of benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 84511536) is benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)c1ccc2c(c1)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HFXFJCAOWYMSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15(2)18-9-8-17-10-11-21(13-19(17)12-18)20(22)23-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3.
What are the key properties of benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 84511536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).