[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C29H36N2O5S — CID 3679057

IUPAC[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2scnc2C)cc1OCC
InChIInChI=1S/C29H36N2O5S/c1-6-33-24-11-10-20(15-25(24)34-7-2)14-23-22-17-27(36-9-4)26(35-8-3)16-21(22)12-13-31(23)29(32)28-19(5)30-18-37-28/h10-11,15-18,23H,6-9,12-14H2,1-5H3
InChIKeySZBIPEGMKJHKTD-UHFFFAOYSA-N
MW524.68 g/mol
LogP6.03
Rot. Bonds11

About [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 3679057) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID3679057
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC Name[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2scnc2C)cc1OCC
InChIInChI=1S/C29H36N2O5S/c1-6-33-24-11-10-20(15-25(24)34-7-2)14-23-22-17-27(36-9-4)26(35-8-3)16-21(22)12-13-31(23)29(32)28-19(5)30-18-37-28/h10-11,15-18,23H,6-9,12-14H2,1-5H3
InChIKeySZBIPEGMKJHKTD-UHFFFAOYSA-N
XLogP6.03
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 3679057) is [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is CCOc1ccc(CC2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2scnc2C)cc1OCC.
What is the InChIKey of [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is SZBIPEGMKJHKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-6-33-24-11-10-20(15-25(24)34-7-2)14-23-22-17-27(36-9-4)26(35-8-3)16-21(22)12-13-31(23)29(32)28-19(5)30-18-37-28/h10-11,15-18,23H,6-9,12-14H2,1-5H3.
What are the key properties of [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 524.68 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 3679057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).