[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26N2O3 — CID 142428366

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O3/c25-21(15-23-11-9-17-5-1-3-7-19(17)13-23)16-27-22(26)24-12-10-18-6-2-4-8-20(18)14-24/h1-8,21,25H,9-16H2
InChIKeyNWCCQRMIKQRTFW-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.60
Rot. Bonds4

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142428366) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142428366
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O3/c25-21(15-23-11-9-17-5-1-3-7-19(17)13-23)16-27-22(26)24-12-10-18-6-2-4-8-20(18)14-24/h1-8,21,25H,9-16H2
InChIKeyNWCCQRMIKQRTFW-UHFFFAOYSA-N
XLogP2.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

4-Phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11674955
(6S)-6-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24752753
4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684725
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]morpholin-3-one
CID 76684827
1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335086
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)pyrrolidine-1-carboxylate
CID 90335140
tert-Butyl 4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate, AldrichCPR
CID 90335178
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)azetidine-1-carboxylate
CID 90335195
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate
CID 90335261
1-(1-benzylpiperidin-4-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335283
US11485731, Example 4D
CID 142428209
US11485731, Example 3D
CID 142428234

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142428366) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OCC(O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NWCCQRMIKQRTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-21(15-23-11-9-17-5-1-3-7-19(17)13-23)16-27-22(26)24-12-10-18-6-2-4-8-20(18)14-24/h1-8,21,25H,9-16H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142428366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).