[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

C28H33NO5 — CID 134939029

IUPAC[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILESCOc1c(C)c(OC)c(OCc2ccccc2)c2c1C[C@@H](CO)NC2COCc1ccccc1
InChIInChI=1S/C28H33NO5/c1-19-26(31-2)23-14-22(15-30)29-24(18-33-16-20-10-6-4-7-11-20)25(23)28(27(19)32-3)34-17-21-12-8-5-9-13-21/h4-13,22,24,29-30H,14-18H2,1-3H3/t22-,24?/m0/s1
InChIKeyLTYQQRMWMYTDBJ-OWJIYDKWSA-N
MW463.57 g/mol
LogP4.36
Rot. Bonds10

About [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol (PubChem CID 134939029) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
PubChem CID134939029
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
SMILESCOc1c(C)c(OC)c(OCc2ccccc2)c2c1C[C@@H](CO)NC2COCc1ccccc1
InChIInChI=1S/C28H33NO5/c1-19-26(31-2)23-14-22(15-30)29-24(18-33-16-20-10-6-4-7-11-20)25(23)28(27(19)32-3)34-17-21-12-8-5-9-13-21/h4-13,22,24,29-30H,14-18H2,1-3H3/t22-,24?/m0/s1
InChIKeyLTYQQRMWMYTDBJ-OWJIYDKWSA-N
XLogP4.36
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline
CID 143288080
tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
CID 11714606
2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione
CID 101450163
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11348861
(1S,2R,10R)-5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 91212920
5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
CID 20617328
(4-acetyloxy-3-methoxy-2-methyl-6-phenylmethoxynaphthalen-1-yl) acetate
CID 19873071
propan-2-yl (6R,11aS)-7,8,10-trimethoxy-9-methyl-1,4-dioxo-6-(phenylmethoxymethyl)-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-2-carboxylate
CID 102169068
20-methoxy-6,19-dimethyl-5-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,23-diazahexacyclo[14.6.2.02,14.04,12.07,11.017,22]tetracosa-4,6,11,17(22),18,20-hexaen-21-ol
CID 155217553
(1R,10S,13R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8,18-trimethoxy-6,17-dimethyl-19-phenylmethoxy-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-heptaen-12-one
CID 173484414
(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methanol
CID 54539942

Frequently Asked Questions

What is the IUPAC name of [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
The IUPAC name of [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol (CID 134939029) is [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol.
What is the SMILES notation for [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
The canonical SMILES for [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol is COc1c(C)c(OC)c(OCc2ccccc2)c2c1C[C@@H](CO)NC2COCc1ccccc1.
What is the InChIKey of [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
The InChIKey is LTYQQRMWMYTDBJ-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H33NO5/c1-19-26(31-2)23-14-22(15-30)29-24(18-33-16-20-10-6-4-7-11-20)25(23)28(27(19)32-3)34-17-21-12-8-5-9-13-21/h4-13,22,24,29-30H,14-18H2,1-3H3/t22-,24?/m0/s1.
What are the key properties of [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol?
[(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol has a molecular weight of 463.57 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5,7-dimethoxy-6-methyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol is sourced from PubChem (CID 134939029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).