3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol

C85H86N4O12 — CID 157432037

IUPAC3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
SMILESCOc1cccc(-c2cc3cc(CO)c(CO)cc3c(C)[n+]2C)c1.Cc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccoc3)c2)[n+]1C.Cc1nc(-c2cccc(-c3ccoc3)c2)cc2cc(CO)c(CO)cc12.Cc1nc(-c2cccc(O)c2)cc2cc(CO)c(CO)cc12.[CH3-].[CH3-]
InChIInChI=1S/C23H22NO3.C22H19NO3.C20H22NO3.C18H17NO3.2CH3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18;1-14-21-9-20(12-25)19(11-24)8-18(21)10-22(23-14)16-4-2-3-15(7-16)17-5-6-26-13-17;1-13-19-9-17(12-23)16(11-22)7-15(19)10-20(21(13)2)14-5-4-6-18(8-14)24-3;1-11-17-7-15(10-21)14(9-20)5-13(17)8-18(19-11)12-3-2-4-16(22)6-12;;/h3-11,14,25-26H,12-13H2,1-2H3;2-10,13,24-25H,11-12H2,1H3;4-10,22-23H,11-12H2,1-3H3;2-8,20-22H,9-10H2,1H3;2*1H3/q+1;;+1;;2*-1
InChIKeyBQQQKCLUGXEXQA-UHFFFAOYSA-N
MW1355.64 g/mol
LogP14.77
Rot. Bonds15

About 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol

3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol (PubChem CID 157432037) has the molecular formula C85H86N4O12 and a molecular weight of 1355.64 g/mol. Its IUPAC name is 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol.

Molecular Properties

Compound Name3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
PubChem CID157432037
Molecular FormulaC85H86N4O12
Molecular Weight1355.64 g/mol
Exact Mass1354.62
IUPAC Name3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
SMILESCOc1cccc(-c2cc3cc(CO)c(CO)cc3c(C)[n+]2C)c1.Cc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccoc3)c2)[n+]1C.Cc1nc(-c2cccc(-c3ccoc3)c2)cc2cc(CO)c(CO)cc12.Cc1nc(-c2cccc(O)c2)cc2cc(CO)c(CO)cc12.[CH3-].[CH3-]
InChIInChI=1S/C23H22NO3.C22H19NO3.C20H22NO3.C18H17NO3.2CH3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18;1-14-21-9-20(12-25)19(11-24)8-18(21)10-22(23-14)16-4-2-3-15(7-16)17-5-6-26-13-17;1-13-19-9-17(12-23)16(11-22)7-15(19)10-20(21(13)2)14-5-4-6-18(8-14)24-3;1-11-17-7-15(10-21)14(9-20)5-13(17)8-18(19-11)12-3-2-4-16(22)6-12;;/h3-11,14,25-26H,12-13H2,1-2H3;2-10,13,24-25H,11-12H2,1H3;4-10,22-23H,11-12H2,1-3H3;2-8,20-22H,9-10H2,1H3;2*1H3/q+1;;+1;;2*-1
InChIKeyBQQQKCLUGXEXQA-UHFFFAOYSA-N
XLogP14.77
TPSA251.12 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.64
LogP ≤ 514.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol with MolForge

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Related Compounds

(3R)-1-[2-(4-hydroxy-2-methylphenyl)-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one;(3R)-4-hydroxy-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)pentan-1-one;(3S)-4-methyl-1-[2-methyl-6-[5-methyl-2-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)hexan-1-one;(3R)-4-methyl-1-[2-methyl-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)pentan-1-one;(3R)-5,5,5-trifluoro-1-[2-[5-methoxy-2-(trifluoromethyl)phenyl]-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one
CID 159095226
(3S)-1-[2-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one;(3R)-1-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one;(3R)-1-[2-[5-methoxy-2-(trifluoromethyl)phenyl]-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one;(3S)-4-methyl-1-[2-methyl-6-[5-methyl-2-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)hexan-1-one;(3R)-4-methyl-1-[2-methyl-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)pentan-1-one
CID 160658273
6-(Dimethylamino)-1-[4-(furan-3-yl)phenyl]-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-ylhexan-2-ol
CID 59178232
6-(Dimethylamino)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-2-naphthalen-2-yl-1-phenylhexan-2-ol
CID 59200510
[3-[3-(Furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol
CID 66602595
[3-Dibenzofuran-4-yl-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
CID 66602865
[3-[3-(Furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol
CID 66602972
CID 87069318
CID 87069318
3-[3-[3-(Furan-3-yl)phenyl]-4,5-dimethoxyphenyl]-1,2,6,7-tetramethylisoquinolin-2-ium-8-ol
CID 89549779
1-Methyl-2-(3-methyldibenzofuran-4-yl)-6-[1-methyl-6-(3-methyldibenzofuran-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
CID 123612053
4-(1-benzofuran-5-yl)-8-methoxy-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline;4-(1-benzofuran-5-yl)-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-8-ol
CID 136484782
4-(1-benzofuran-6-yl)-8-methoxy-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinoline;4-(1-benzofuran-6-yl)-2-methyl-7-pyrazin-2-yl-3,4-dihydro-1H-isoquinolin-8-ol
CID 136484784

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The IUPAC name of 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol (CID 157432037) is 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol.
What is the SMILES notation for 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The canonical SMILES for 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol is COc1cccc(-c2cc3cc(CO)c(CO)cc3c(C)[n+]2C)c1.Cc1c2cc(CO)c(CO)cc2cc(-c2cccc(-c3ccoc3)c2)[n+]1C.Cc1nc(-c2cccc(-c3ccoc3)c2)cc2cc(CO)c(CO)cc12.Cc1nc(-c2cccc(O)c2)cc2cc(CO)c(CO)cc12.[CH3-].[CH3-].
What is the InChIKey of 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
The InChIKey is BQQQKCLUGXEXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO3.C22H19NO3.C20H22NO3.C18H17NO3.2CH3/c1-15-22-10-21(13-26)20(12-25)9-19(22)11-23(24(15)2)17-5-3-4-16(8-17)18-6-7-27-14-18;1-14-21-9-20(12-25)19(11-24)8-18(21)10-22(23-14)16-4-2-3-15(7-16)17-5-6-26-13-17;1-13-19-9-17(12-23)16(11-22)7-15(19)10-20(21(13)2)14-5-4-6-18(8-14)24-3;1-11-17-7-15(10-21)14(9-20)5-13(17)8-18(19-11)12-3-2-4-16(22)6-12;;/h3-11,14,25-26H,12-13H2,1-2H3;2-10,13,24-25H,11-12H2,1H3;4-10,22-23H,11-12H2,1-3H3;2-8,20-22H,9-10H2,1H3;2*1H3/q+1;;+1;;2*-1.
What are the key properties of 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol?
3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol has a molecular weight of 1355.64 g/mol, XLogP of 14.77, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,7-bis(hydroxymethyl)-1-methylisoquinolin-3-yl]phenol;carbanide;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol;[3-[3-(furan-3-yl)phenyl]-7-(hydroxymethyl)-1-methylisoquinolin-6-yl]methanol;[7-(hydroxymethyl)-3-(3-methoxyphenyl)-1,2-dimethylisoquinolin-2-ium-6-yl]methanol is sourced from PubChem (CID 157432037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).