4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol

C18H28N2O3 — CID 74578039

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
SMILESCC(C)NCC1OC(CO)C(O)C1N1CCc2ccccc2C1
InChIInChI=1S/C18H28N2O3/c1-12(2)19-9-15-17(18(22)16(11-21)23-15)20-8-7-13-5-3-4-6-14(13)10-20/h3-6,12,15-19,21-22H,7-11H2,1-2H3
InChIKeySVLFYSPSFFLISH-UHFFFAOYSA-N
MW320.43 g/mol
LogP0.53
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol (PubChem CID 74578039) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
PubChem CID74578039
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
SMILESCC(C)NCC1OC(CO)C(O)C1N1CCc2ccccc2C1
InChIInChI=1S/C18H28N2O3/c1-12(2)19-9-15-17(18(22)16(11-21)23-15)20-8-7-13-5-3-4-6-14(13)10-20/h3-6,12,15-19,21-22H,7-11H2,1-2H3
InChIKeySVLFYSPSFFLISH-UHFFFAOYSA-N
XLogP0.53
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol with MolForge

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Related Compounds

N-[[(2R,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]methanesulfonamide
CID 28961730
N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 163076911
1-(2,4-difluorophenyl)-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]urea
CID 74578023
[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 171058124
N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)oxolan-2-yl]methyl]propan-2-amine
CID 62424996
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118934
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
(2R,3S,4S,5S)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134128988
4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74577864
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-methylpiperidin-1-yl)-5-[(pyridin-2-ylmethylamino)methyl]oxolan-3-ol
CID 28962394
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-ylpiperidin-3-ol
CID 176799701

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol (CID 74578039) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol is CC(C)NCC1OC(CO)C(O)C1N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
The InChIKey is SVLFYSPSFFLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12(2)19-9-15-17(18(22)16(11-21)23-15)20-8-7-13-5-3-4-6-14(13)10-20/h3-6,12,15-19,21-22H,7-11H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol has a molecular weight of 320.43 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 74578039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).