4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde

C28H28N4O7S — CID 90677220

IUPAC4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4OC)nn3)cc1)CC2
InChIInChI=1S/C28H28N4O7S/c1-36-26-12-19(17-33)4-9-25(26)39-18-22-16-32(30-29-22)23-5-7-24(8-6-23)40(34,35)31-11-10-20-13-27(37-2)28(38-3)14-21(20)15-31/h4-9,12-14,16-17H,10-11,15,18H2,1-3H3
InChIKeyMHBKBGQWQNUPEA-UHFFFAOYSA-N
MW564.62 g/mol
LogP3.43
Rot. Bonds10

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

4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde (PubChem CID 90677220) has the molecular formula C28H28N4O7S and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
PubChem CID90677220
Molecular FormulaC28H28N4O7S
Molecular Weight564.62 g/mol
Exact Mass564.17
IUPAC Name4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4OC)nn3)cc1)CC2
InChIInChI=1S/C28H28N4O7S/c1-36-26-12-19(17-33)4-9-25(26)39-18-22-16-32(30-29-22)23-5-7-24(8-6-23)40(34,35)31-11-10-20-13-27(37-2)28(38-3)14-21(20)15-31/h4-9,12-14,16-17H,10-11,15,18H2,1-3H3
InChIKeyMHBKBGQWQNUPEA-UHFFFAOYSA-N
XLogP3.43
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde (CID 90677220) is 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C=O)cc4OC)nn3)cc1)CC2.
What is the InChIKey of 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
The InChIKey is MHBKBGQWQNUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S/c1-36-26-12-19(17-33)4-9-25(26)39-18-22-16-32(30-29-22)23-5-7-24(8-6-23)40(34,35)31-11-10-20-13-27(37-2)28(38-3)14-21(20)15-31/h4-9,12-14,16-17H,10-11,15,18H2,1-3H3.
What are the key properties of 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde?
4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde has a molecular weight of 564.62 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 90677220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).