4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

C21H20N4O5S — CID 4836309

IUPAC4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCOc1c2c(cc3c1C(Nc1nc(-c4cccc([N+](=O)[O-])c4)cs1)N(C)CC3)OCO2
InChIInChI=1S/C21H20N4O5S/c1-24-7-6-13-9-16-18(30-11-29-16)19(28-2)17(13)20(24)23-21-22-15(10-31-21)12-4-3-5-14(8-12)25(26)27/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyUDMLTQFJVQKENF-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.05
Rot. Bonds5

About 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (PubChem CID 4836309) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.

Molecular Properties

Compound Name4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
PubChem CID4836309
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
SMILESCOc1c2c(cc3c1C(Nc1nc(-c4cccc([N+](=O)[O-])c4)cs1)N(C)CC3)OCO2
InChIInChI=1S/C21H20N4O5S/c1-24-7-6-13-9-16-18(30-11-29-16)19(28-2)17(13)20(24)23-21-22-15(10-31-21)12-4-3-5-14(8-12)25(26)27/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyUDMLTQFJVQKENF-UHFFFAOYSA-N
XLogP4.05
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
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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Related Compounds

4-methoxy-6-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4834319
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 167757390
4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 3805952
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733841
N-ethyl-4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 29146411

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The IUPAC name of 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine (CID 4836309) is 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine.
What is the SMILES notation for 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The canonical SMILES for 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is COc1c2c(cc3c1C(Nc1nc(-c4cccc([N+](=O)[O-])c4)cs1)N(C)CC3)OCO2.
What is the InChIKey of 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
The InChIKey is UDMLTQFJVQKENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-24-7-6-13-9-16-18(30-11-29-16)19(28-2)17(13)20(24)23-21-22-15(10-31-21)12-4-3-5-14(8-12)25(26)27/h3-5,8-10,20H,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine?
4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine has a molecular weight of 440.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine is sourced from PubChem (CID 4836309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).