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

C30H28N4O5S — CID 90677212

IUPAC6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc5ccccc5c4)nn3)cc1)CC2
InChIInChI=1S/C30H28N4O5S/c1-37-29-16-23-13-14-33(18-24(23)17-30(29)38-2)40(35,36)28-11-8-26(9-12-28)34-19-25(31-32-34)20-39-27-10-7-21-5-3-4-6-22(21)15-27/h3-12,15-17,19H,13-14,18,20H2,1-2H3
InChIKeyRNCVGHVDROONIF-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.76
Rot. Bonds8

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

6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 90677212) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID90677212
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Name6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc5ccccc5c4)nn3)cc1)CC2
InChIInChI=1S/C30H28N4O5S/c1-37-29-16-23-13-14-33(18-24(23)17-30(29)38-2)40(35,36)28-11-8-26(9-12-28)34-19-25(31-32-34)20-39-27-10-7-21-5-3-4-6-22(21)15-27/h3-12,15-17,19H,13-14,18,20H2,1-2H3
InChIKeyRNCVGHVDROONIF-UHFFFAOYSA-N
XLogP4.76
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 90677212) is 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc5ccccc5c4)nn3)cc1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RNCVGHVDROONIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-37-29-16-23-13-14-33(18-24(23)17-30(29)38-2)40(35,36)28-11-8-26(9-12-28)34-19-25(31-32-34)20-39-27-10-7-21-5-3-4-6-22(21)15-27/h3-12,15-17,19H,13-14,18,20H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 556.64 g/mol, XLogP of 4.76, 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-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90677212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).