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

C21H20N2O7 — CID 127252812

IUPACN-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1c2c(c(CNC(=O)c3ccc4c(c3)OCO4)c3c1C(=O)N(C)CC3)OCO2
InChIInChI=1S/C21H20N2O7/c1-23-6-5-12-13(17-19(30-10-29-17)18(26-2)16(12)21(23)25)8-22-20(24)11-3-4-14-15(7-11)28-9-27-14/h3-4,7H,5-6,8-10H2,1-2H3,(H,22,24)
InChIKeyNMQDZVPFTXNPMB-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.71
Rot. Bonds4

About 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

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 (PubChem CID 127252812) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID127252812
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN-[(4-methoxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1c2c(c(CNC(=O)c3ccc4c(c3)OCO4)c3c1C(=O)N(C)CC3)OCO2
InChIInChI=1S/C21H20N2O7/c1-23-6-5-12-13(17-19(30-10-29-17)18(26-2)16(12)21(23)25)8-22-20(24)11-3-4-14-15(7-11)28-9-27-14/h3-4,7H,5-6,8-10H2,1-2H3,(H,22,24)
InChIKeyNMQDZVPFTXNPMB-UHFFFAOYSA-N
XLogP1.71
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide
CID 146015140
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794166
N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428493
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110642046
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793489
N-[2-(7-methoxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 27378043
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c2c(c(CNC(=O)c3ccc4c(c3)OCO4)c3c1C(=O)N(C)CC3)OCO2.
What is the InChIKey of 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?
The InChIKey is NMQDZVPFTXNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-23-6-5-12-13(17-19(30-10-29-17)18(26-2)16(12)21(23)25)8-22-20(24)11-3-4-14-15(7-11)28-9-27-14/h3-4,7H,5-6,8-10H2,1-2H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 412.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127252812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).