2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

C27H27N7OS — CID 138571201

IUPAC2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCOCCn1nncc1-c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2
InChIInChI=1S/C27H27N7OS/c1-35-14-13-34-26(18-29-31-34)22-6-5-21-9-12-32(19-23(21)16-22)27-28-17-25(36-27)15-20-3-7-24(8-4-20)33-11-2-10-30-33/h2-8,10-11,16-18H,9,12-15,19H2,1H3
InChIKeyVHFNIHJWYPDVAY-UHFFFAOYSA-N
MW497.63 g/mol
LogP4.39
Rot. Bonds8

About 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole

2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (PubChem CID 138571201) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
PubChem CID138571201
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole
SMILESCOCCn1nncc1-c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2
InChIInChI=1S/C27H27N7OS/c1-35-14-13-34-26(18-29-31-34)22-6-5-21-9-12-32(19-23(21)16-22)27-28-17-25(36-27)15-20-3-7-24(8-4-20)33-11-2-10-30-33/h2-8,10-11,16-18H,9,12-15,19H2,1H3
InChIKeyVHFNIHJWYPDVAY-UHFFFAOYSA-N
XLogP4.39
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole with MolForge

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Related Compounds

7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
US10729680, Example 16
CID 130228879
US11459321, Example 73
CID 138571167
US11459321, Example 9
CID 138571186
US11459321, Example 24
CID 138571203
US11459321, Example 26
CID 138571204
US11459321, Example 25
CID 138571205
US11459321, Example 41
CID 138571222
US11459321, Example 16
CID 138571260
US11459321, Example 72
CID 138571266
US11459321, Example 4
CID 166177686
US11459321, Example 5
CID 166177784

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole (CID 138571201) is 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is COCCn1nncc1-c1ccc2c(c1)CN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)CC2.
What is the InChIKey of 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
The InChIKey is VHFNIHJWYPDVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS/c1-35-14-13-34-26(18-29-31-34)22-6-5-21-9-12-32(19-23(21)16-22)27-28-17-25(36-27)15-20-3-7-24(8-4-20)33-11-2-10-30-33/h2-8,10-11,16-18H,9,12-15,19H2,1H3.
What are the key properties of 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole?
2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole has a molecular weight of 497.63 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 138571201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).