3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol

C32H29N3O4S — CID 71560811

IUPAC3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)cs4)cn3)cc1)CC2
InChIInChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3
InChIKeyRBWQOGHTXCLCOW-UHFFFAOYSA-N
MW551.67 g/mol
LogP6.95
Rot. Bonds8

About 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol

3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol (PubChem CID 71560811) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol
PubChem CID71560811
Molecular FormulaC32H29N3O4S
Molecular Weight551.67 g/mol
Exact Mass551.19
IUPAC Name3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)cs4)cn3)cc1)CC2
InChIInChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3
InChIKeyRBWQOGHTXCLCOW-UHFFFAOYSA-N
XLogP6.95
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol?
The IUPAC name of 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol (CID 71560811) is 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol is COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5cccc(O)c5)cs4)cn3)cc1)CC2.
What is the InChIKey of 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol?
The InChIKey is RBWQOGHTXCLCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3.
What are the key properties of 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol?
3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol has a molecular weight of 551.67 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 71560811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).