N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide

C22H25N3O5 — CID 163129244

IUPACN-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide
SMILESCOc1c2c(cc3c1C(C#CCNc1cc([NH+]([O-])O)ccc1C)N(C)CC3)OCO2
InChIInChI=1S/C22H25N3O5/c1-14-6-7-16(25(26)27)12-17(14)23-9-4-5-18-20-15(8-10-24(18)2)11-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23,25-26H,8-10,13H2,1-3H3
InChIKeyFMSFPXQLTDZNKI-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.78
Rot. Bonds4

About N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide

N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide (PubChem CID 163129244) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide
PubChem CID163129244
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide
SMILESCOc1c2c(cc3c1C(C#CCNc1cc([NH+]([O-])O)ccc1C)N(C)CC3)OCO2
InChIInChI=1S/C22H25N3O5/c1-14-6-7-16(25(26)27)12-17(14)23-9-4-5-18-20-15(8-10-24(18)2)11-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23,25-26H,8-10,13H2,1-3H3
InChIKeyFMSFPXQLTDZNKI-UHFFFAOYSA-N
XLogP1.78
TPSA90.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]-4-methylphenyl]-N-oxidohydroxylamine
CID 163129247
N-[3-[3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynylamino]phenyl]-N-oxidohydroxylamine
CID 163181090
4-methoxy-5-[2-(4-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573704
N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide
CID 163176210
4-methoxy-6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573705
(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573785
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,7-dimethyloct-6-en-1-yn-3-ol
CID 4653391
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
5-[2-(2-chlorophenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 132549318
5-[3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)prop-1-ynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 52993787
5-chloro-2-[3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]prop-2-ynoxy]benzaldehyde
CID 7079206
5-[[4-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione;hydrochloride
CID 131664591

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide?
The IUPAC name of N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide (CID 163129244) is N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide is COc1c2c(cc3c1C(C#CCNc1cc([NH+]([O-])O)ccc1C)N(C)CC3)OCO2.
What is the InChIKey of N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide?
The InChIKey is FMSFPXQLTDZNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14-6-7-16(25(26)27)12-17(14)23-9-4-5-18-20-15(8-10-24(18)2)11-19-21(22(20)28-3)30-13-29-19/h6-7,11-12,18,23,25-26H,8-10,13H2,1-3H3.
What are the key properties of N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide?
N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide has a molecular weight of 411.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)prop-2-ynylamino]-4-methylbenzeneamine oxide is sourced from PubChem (CID 163129244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).