deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol

C126H116N10O9 — CID 157111827

IUPACdeuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol
SMILESCN(C)c1c2cc(CO)c(CO)cc2cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)[n+]1C.CN(C)c1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.NC(N)=Nc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.OCc1cc2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(N3CCOCC3)c2cc1CO.[2H-]
InChIInChI=1S/C33H30N2O3.C32H31N2O2.C31H28N2O2.C30H26N4O2.H/c36-21-29-18-27-20-32(34-33(31(27)19-30(29)22-37)35-11-13-38-14-12-35)28-16-25(23-7-3-1-4-8-23)15-26(17-28)24-9-5-2-6-10-24;1-33(2)32-30-18-29(21-36)28(20-35)17-26(30)19-31(34(32)3)27-15-24(22-10-6-4-7-11-22)14-25(16-27)23-12-8-5-9-13-23;1-33(2)31-29-17-28(20-35)27(19-34)16-25(29)18-30(32-31)26-14-23(21-9-5-3-6-10-21)13-24(15-26)22-11-7-4-8-12-22;31-30(32)34-29-27-15-26(18-36)25(17-35)14-23(27)16-28(33-29)24-12-21(19-7-3-1-4-8-19)11-22(13-24)20-9-5-2-6-10-20;/h1-10,15-20,36-37H,11-14,21-22H2;4-19,35-36H,20-21H2,1-3H3;3-18,34-35H,19-20H2,1-2H3;1-16,35-36H,17-18H2,(H4,31,32,33,34);/q;+1;;;-1/i;;;;1+1
InChIKeyAGYDINPKRDOOFI-RCUQKECRSA-N
MW1915.38 g/mol
LogP23.30
Rot. Bonds24

About deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol

deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol (PubChem CID 157111827) has the molecular formula C126H116N10O9 and a molecular weight of 1915.38 g/mol. Its IUPAC name is deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol.

Molecular Properties

Compound Namedeuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol
PubChem CID157111827
Molecular FormulaC126H116N10O9
Molecular Weight1915.38 g/mol
Exact Mass1913.90
IUPAC Namedeuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol
SMILESCN(C)c1c2cc(CO)c(CO)cc2cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)[n+]1C.CN(C)c1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.NC(N)=Nc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.OCc1cc2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(N3CCOCC3)c2cc1CO.[2H-]
InChIInChI=1S/C33H30N2O3.C32H31N2O2.C31H28N2O2.C30H26N4O2.H/c36-21-29-18-27-20-32(34-33(31(27)19-30(29)22-37)35-11-13-38-14-12-35)28-16-25(23-7-3-1-4-8-23)15-26(17-28)24-9-5-2-6-10-24;1-33(2)32-30-18-29(21-36)28(20-35)17-26(30)19-31(34(32)3)27-15-24(22-10-6-4-7-11-22)14-25(16-27)23-12-8-5-9-13-23;1-33(2)31-29-17-28(20-35)27(19-34)16-25(29)18-30(32-31)26-14-23(21-9-5-3-6-10-21)13-24(15-26)22-11-7-4-8-12-22;31-30(32)34-29-27-15-26(18-36)25(17-35)14-23(27)16-28(33-29)24-12-21(19-7-3-1-4-8-19)11-22(13-24)20-9-5-2-6-10-20;/h1-10,15-20,36-37H,11-14,21-22H2;4-19,35-36H,20-21H2,1-3H3;3-18,34-35H,19-20H2,1-2H3;1-16,35-36H,17-18H2,(H4,31,32,33,34);/q;+1;;;-1/i;;;;1+1
InChIKeyAGYDINPKRDOOFI-RCUQKECRSA-N
XLogP23.30
TPSA287.74 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001915.38
LogP ≤ 523.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol?
The IUPAC name of deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol (CID 157111827) is deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol.
What is the SMILES notation for deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol?
The canonical SMILES for deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol is CN(C)c1c2cc(CO)c(CO)cc2cc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)[n+]1C.CN(C)c1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.NC(N)=Nc1nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2cc(CO)c(CO)cc12.OCc1cc2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)nc(N3CCOCC3)c2cc1CO.[2H-].
What is the InChIKey of deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol?
The InChIKey is AGYDINPKRDOOFI-RCUQKECRSA-N. The full InChI is InChI=1S/C33H30N2O3.C32H31N2O2.C31H28N2O2.C30H26N4O2.H/c36-21-29-18-27-20-32(34-33(31(27)19-30(29)22-37)35-11-13-38-14-12-35)28-16-25(23-7-3-1-4-8-23)15-26(17-28)24-9-5-2-6-10-24;1-33(2)32-30-18-29(21-36)28(20-35)17-26(30)19-31(34(32)3)27-15-24(22-10-6-4-7-11-22)14-25(16-27)23-12-8-5-9-13-23;1-33(2)31-29-17-28(20-35)27(19-34)16-25(29)18-30(32-31)26-14-23(21-9-5-3-6-10-21)13-24(15-26)22-11-7-4-8-12-22;31-30(32)34-29-27-15-26(18-36)25(17-35)14-23(27)16-28(33-29)24-12-21(19-7-3-1-4-8-19)11-22(13-24)20-9-5-2-6-10-20;/h1-10,15-20,36-37H,11-14,21-22H2;4-19,35-36H,20-21H2,1-3H3;3-18,34-35H,19-20H2,1-2H3;1-16,35-36H,17-18H2,(H4,31,32,33,34);/q;+1;;;-1/i;;;;1+1.
What are the key properties of deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol?
deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol has a molecular weight of 1915.38 g/mol, XLogP of 23.30, 24 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for deuteride;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)isoquinolin-6-yl]methanol;[1-(dimethylamino)-3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-2-methylisoquinolin-2-ium-6-yl]methanol;2-[3-(3,5-diphenylphenyl)-6,7-bis(hydroxymethyl)isoquinolin-1-yl]guanidine;[3-(3,5-diphenylphenyl)-7-(hydroxymethyl)-1-morpholin-4-ylisoquinolin-6-yl]methanol is sourced from PubChem (CID 157111827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).