N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide

C27H26N2O6 — CID 125428739

IUPACN-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc5c(c4)OCO5)cc1)N(C)CC3)OCO2
InChIInChI=1S/C27H26N2O6/c1-29-10-9-17-12-23-25(35-15-34-23)26(31-2)24(17)20(29)11-16-3-6-19(7-4-16)28-27(30)18-5-8-21-22(13-18)33-14-32-21/h3-8,12-13,20H,9-11,14-15H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyWTORHKOFCATUPW-FQEVSTJZSA-N
MW474.51 g/mol
LogP4.18
Rot. Bonds5

About N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 125428739) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID125428739
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC NameN-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc5c(c4)OCO5)cc1)N(C)CC3)OCO2
InChIInChI=1S/C27H26N2O6/c1-29-10-9-17-12-23-25(35-15-34-23)26(31-2)24(17)20(29)11-16-3-6-19(7-4-16)28-27(30)18-5-8-21-22(13-18)33-14-32-21/h3-8,12-13,20H,9-11,14-15H2,1-2H3,(H,28,30)/t20-/m0/s1
InChIKeyWTORHKOFCATUPW-FQEVSTJZSA-N
XLogP4.18
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

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
2-chloro-N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]pyridine-3-carboxamide
CID 125428010
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
CID 52993880
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
CID 51568046
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
(1S)-1-(1,3-benzodioxol-5-yl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanol
CID 7078658
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703
5-(1,3-benzodioxol-5-ylmethyl)-9-bromo-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 46842698
(NE)-N-[1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methylbutan-2-ylidene]hydroxylamine
CID 40559067

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 125428739) is N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc5c(c4)OCO5)cc1)N(C)CC3)OCO2.
What is the InChIKey of N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WTORHKOFCATUPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-29-10-9-17-12-23-25(35-15-34-23)26(31-2)24(17)20(29)11-16-3-6-19(7-4-16)28-27(30)18-5-8-21-22(13-18)33-14-32-21/h3-8,12-13,20H,9-11,14-15H2,1-2H3,(H,28,30)/t20-/m0/s1.
What are the key properties of N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 125428739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).