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

C29H26N4O7S — CID 122181248

IUPAC7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c1)CC2
InChIInChI=1S/C29H26N4O7S/c1-37-27-12-20-10-11-32(16-21(20)13-28(27)38-2)41(35,36)25-5-3-4-23(14-25)33-17-22(30-31-33)18-39-24-8-6-19-7-9-29(34)40-26(19)15-24/h3-9,12-15,17H,10-11,16,18H2,1-2H3
InChIKeyHARQORCUPUQUCR-UHFFFAOYSA-N
MW574.62 g/mol
LogP3.72
Rot. Bonds8

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

7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 122181248) has the molecular formula C29H26N4O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID122181248
Molecular FormulaC29H26N4O7S
Molecular Weight574.62 g/mol
Exact Mass574.15
IUPAC Name7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESCOc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c1)CC2
InChIInChI=1S/C29H26N4O7S/c1-37-27-12-20-10-11-32(16-21(20)13-28(27)38-2)41(35,36)25-5-3-4-23(14-25)33-17-22(30-31-33)18-39-24-8-6-19-7-9-29(34)40-26(19)15-24/h3-9,12-15,17H,10-11,16,18H2,1-2H3
InChIKeyHARQORCUPUQUCR-UHFFFAOYSA-N
XLogP3.72
TPSA125.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
4-[4-[(2-Oxochromen-7-yl)oxymethyl]triazol-1-yl]benzenesulfonamide
CID 122192679
4-[[[2-[[1-[3-(2-Oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]naphthalen-1-yl]methylideneamino]methyl]benzenesulfonamide
CID 155519626
4-[[[3-Methoxy-4-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
CID 155554670
4-[[[3-[[1-[3-(2-Oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
CID 155566095
4-[[[3-Methoxy-2-[[1-[3-(2-oxochromen-7-yl)oxypropyl]triazol-4-yl]methoxy]phenyl]methylideneamino]methyl]benzenesulfonamide
CID 155567738
6,7-dimethoxy-2-[4-[4-(phenoxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 90677211
6,7-dimethoxy-2-[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 90677212
6,7-dimethoxy-2-[4-[4-[(2-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 90677213
methyl 2-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]benzoate
CID 90677216
3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde
CID 90677219
4-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-3-methoxybenzaldehyde
CID 90677220

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one (CID 122181248) is 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)c1)CC2.
What is the InChIKey of 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is HARQORCUPUQUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O7S/c1-37-27-12-20-10-11-32(16-21(20)13-28(27)38-2)41(35,36)25-5-3-4-23(14-25)33-17-22(30-31-33)18-39-24-8-6-19-7-9-29(34)40-26(19)15-24/h3-9,12-15,17H,10-11,16,18H2,1-2H3.
What are the key properties of 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one?
7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 574.62 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 122181248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).