6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C26H26N4O5S — CID 90677211

IUPAC6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2
InChIInChI=1S/C26H26N4O5S/c1-33-25-14-19-12-13-29(16-20(19)15-26(25)34-2)36(31,32)24-10-8-22(9-11-24)30-17-21(27-28-30)18-35-23-6-4-3-5-7-23/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyAHPKEDMCRZIDPP-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.61
Rot. Bonds8

About 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 90677211) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID90677211
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2
InChIInChI=1S/C26H26N4O5S/c1-33-25-14-19-12-13-29(16-20(19)15-26(25)34-2)36(31,32)24-10-8-22(9-11-24)30-17-21(27-28-30)18-35-23-6-4-3-5-7-23/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyAHPKEDMCRZIDPP-UHFFFAOYSA-N
XLogP3.61
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 90677214
7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
CID 122181248
6,7-dimethoxy-2-[2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 127029821
4-[4-[(3-Methylphenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 134152542
17-Methoxy-16-[[1-(4-morpholin-4-ylsulfonylphenyl)triazol-4-yl]methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
CID 156012193
17-Methoxy-16-[[1-(4-piperidin-1-ylsulfonylphenyl)triazol-4-yl]methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
CID 156017701
4-[4-[(17-Methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]benzenesulfonamide chloride
CID 156017815
17-Methoxy-16-[[1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]triazol-4-yl]methoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene chloride
CID 156018641
4-[4-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxymethyl]triazol-1-yl]-N-phenylbenzenesulfonamide chloride
CID 156018861
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 73346265
4-[4-[(2-methylphenoxy)methyl]triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73347760
4-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-N-(2-phenylethyl)benzenesulfonamide
CID 73349312

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 90677211) is 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccccc4)nn3)cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AHPKEDMCRZIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-33-25-14-19-12-13-29(16-20(19)15-26(25)34-2)36(31,32)24-10-8-22(9-11-24)30-17-21(27-28-30)18-35-23-6-4-3-5-7-23/h3-11,14-15,17H,12-13,16,18H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 506.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90677211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).