2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline

C24H26N4O2S — CID 87013478

IUPAC2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(Cc1cnc3c(c1)c(C)nn3C)CC2
InChIInChI=1S/C24H26N4O2S/c1-15-18-10-16(13-25-24(18)27(2)26-15)14-28-8-7-17-11-20(29-3)21(30-4)12-19(17)23(28)22-6-5-9-31-22/h5-6,9-13,23H,7-8,14H2,1-4H3
InChIKeySPYMIFXQYXVDRD-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.50
Rot. Bonds5

About 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline

2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 87013478) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID87013478
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(Cc1cnc3c(c1)c(C)nn3C)CC2
InChIInChI=1S/C24H26N4O2S/c1-15-18-10-16(13-25-24(18)27(2)26-15)14-28-8-7-17-11-20(29-3)21(30-4)12-19(17)23(28)22-6-5-9-31-22/h5-6,9-13,23H,7-8,14H2,1-4H3
InChIKeySPYMIFXQYXVDRD-UHFFFAOYSA-N
XLogP4.50
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41134859
3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 86911859
6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 30282239
5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 9453722
5-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 17485781
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42893888
6,7-dimethoxy-2-[(2-methyloxan-4-yl)methyl]-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 102561193
(E)-1-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 41308498
1-[2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]imidazolidin-2-one
CID 9288707
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline (CID 87013478) is 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(c1cccs1)N(Cc1cnc3c(c1)c(C)nn3C)CC2.
What is the InChIKey of 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SPYMIFXQYXVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-15-18-10-16(13-25-24(18)27(2)26-15)14-28-8-7-17-11-20(29-3)21(30-4)12-19(17)23(28)22-6-5-9-31-22/h5-6,9-13,23H,7-8,14H2,1-4H3.
What are the key properties of 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline?
2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 434.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 87013478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).