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

C32H28N4O5S — CID 71560938

IUPAC2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2
InChIInChI=1S/C32H28N4O5S/c1-39-29-15-23-13-14-35(19-25(23)16-30(29)40-2)18-21-3-10-27(11-4-21)41-31-12-7-24(17-33-31)32-34-28(20-42-32)22-5-8-26(9-6-22)36(37)38/h3-12,15-17,20H,13-14,18-19H2,1-2H3
InChIKeyWUZOSEFDNZNOEG-UHFFFAOYSA-N
MW580.67 g/mol
LogP7.15
Rot. Bonds9

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

2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole (PubChem CID 71560938) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole
PubChem CID71560938
Molecular FormulaC32H28N4O5S
Molecular Weight580.67 g/mol
Exact Mass580.18
IUPAC Name2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2
InChIInChI=1S/C32H28N4O5S/c1-39-29-15-23-13-14-35(19-25(23)16-30(29)40-2)18-21-3-10-27(11-4-21)41-31-12-7-24(17-33-31)32-34-28(20-42-32)22-5-8-26(9-6-22)36(37)38/h3-12,15-17,20H,13-14,18-19H2,1-2H3
InChIKeyWUZOSEFDNZNOEG-UHFFFAOYSA-N
XLogP7.15
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole (CID 71560938) is 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole is COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2.
What is the InChIKey of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole?
The InChIKey is WUZOSEFDNZNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-39-29-15-23-13-14-35(19-25(23)16-30(29)40-2)18-21-3-10-27(11-4-21)41-31-12-7-24(17-33-31)32-34-28(20-42-32)22-5-8-26(9-6-22)36(37)38/h3-12,15-17,20H,13-14,18-19H2,1-2H3.
What are the key properties of 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole?
2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 580.67 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 71560938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).