(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol

C22H27ClN2O3 — CID 28961765

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCc3ccccc3C2)[C@@H]1O
InChIInChI=1S/C22H27ClN2O3/c23-18-7-3-4-15(10-18)11-24-12-19-21(22(27)20(14-26)28-19)25-9-8-16-5-1-2-6-17(16)13-25/h1-7,10,19-22,24,26-27H,8-9,11-14H2/t19-,20+,21+,22-/m1/s1
InChIKeyLGWYHJJCDQHQCB-CLAROIROSA-N
MW402.92 g/mol
LogP1.98
Rot. Bonds6

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28961765) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28961765
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCc3ccccc3C2)[C@@H]1O
InChIInChI=1S/C22H27ClN2O3/c23-18-7-3-4-15(10-18)11-24-12-19-21(22(27)20(14-26)28-19)25-9-8-16-5-1-2-6-17(16)13-25/h1-7,10,19-22,24,26-27H,8-9,11-14H2/t19-,20+,21+,22-/m1/s1
InChIKeyLGWYHJJCDQHQCB-CLAROIROSA-N
XLogP1.98
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol 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,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 28961765) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol is OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCc3ccccc3C2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is LGWYHJJCDQHQCB-CLAROIROSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c23-18-7-3-4-15(10-18)11-24-12-19-21(22(27)20(14-26)28-19)25-9-8-16-5-1-2-6-17(16)13-25/h1-7,10,19-22,24,26-27H,8-9,11-14H2/t19-,20+,21+,22-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 402.92 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28961765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).