4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide

C20H23N3O4 — CID 146015140

IUPAC4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide
SMILESCOc1c2c(c(CNC(=O)c3ccc(N)cc3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C20H23N3O4/c1-23-8-7-14-15(9-22-20(24)12-3-5-13(21)6-4-12)18-19(27-11-26-18)17(25-2)16(14)10-23/h3-6H,7-11,21H2,1-2H3,(H,22,24)
InChIKeyRJUMGHVXRMYIOD-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.92
Rot. Bonds4

About 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide

4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide (PubChem CID 146015140) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide
PubChem CID146015140
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide
SMILESCOc1c2c(c(CNC(=O)c3ccc(N)cc3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C20H23N3O4/c1-23-8-7-14-15(9-22-20(24)12-3-5-13(21)6-4-12)18-19(27-11-26-18)17(25-2)16(14)10-23/h3-6H,7-11,21H2,1-2H3,(H,22,24)
InChIKeyRJUMGHVXRMYIOD-UHFFFAOYSA-N
XLogP1.92
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 127252812
6-chloro-N-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]pyridine-3-carboxamide
CID 127252532
tert-butyl 4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-[2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 171038269
N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methanesulfonamide
CID 39378222
4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 119054043
N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 39377793
4-methoxy-6-methyl-9-[(2R)-2-methyloxiran-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 124855505
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
N-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
CID 51974631
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-N-[[(2S)-oxolan-2-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
CID 51974855
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide?
The IUPAC name of 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide (CID 146015140) is 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide.
What is the SMILES notation for 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide?
The canonical SMILES for 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide is COc1c2c(c(CNC(=O)c3ccc(N)cc3)c3c1OCO3)CCN(C)C2.
What is the InChIKey of 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide?
The InChIKey is RJUMGHVXRMYIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-23-8-7-14-15(9-22-20(24)12-3-5-13(21)6-4-12)18-19(27-11-26-18)17(25-2)16(14)10-23/h3-6H,7-11,21H2,1-2H3,(H,22,24).
What are the key properties of 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide?
4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide has a molecular weight of 369.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide is sourced from PubChem (CID 146015140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).