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

C22H26N2O3 — CID 142428330

IUPAC[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC[C@@H](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/t21-/m0/s1
InChIKeyNWCCQRMIKQRTFW-NRFANRHFSA-N
MW366.46 g/mol
LogP2.60
Rot. Bonds4

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

[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142428330) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142428330
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC[C@@H](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/t21-/m0/s1
InChIKeyNWCCQRMIKQRTFW-NRFANRHFSA-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 [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142428330) is [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC[C@@H](O)CN1CCc2ccccc2C1)N1CCc2ccccc2C1.
What is the InChIKey of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NWCCQRMIKQRTFW-NRFANRHFSA-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/t21-/m0/s1.
What are the key properties of [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(2S)-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 [(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142428330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).