N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

C27H26N2O5 — CID 53101742

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc3c(c(C(=O)Nc4ccc5c(c4)OCCO5)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H26N2O5/c1-16-4-7-18(8-5-16)29-15-20-19(13-27(2,3)14-21(20)30)24(26(29)32)25(31)28-17-6-9-22-23(12-17)34-11-10-33-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,31)
InChIKeyOVUFYSWHBSBYQS-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.32
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101742) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101742
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc3c(c(C(=O)Nc4ccc5c(c4)OCCO5)c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H26N2O5/c1-16-4-7-18(8-5-16)29-15-20-19(13-27(2,3)14-21(20)30)24(26(29)32)25(31)28-17-6-9-22-23(12-17)34-11-10-33-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,31)
InChIKeyOVUFYSWHBSBYQS-UHFFFAOYSA-N
XLogP4.32
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101625
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
CID 53101762
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915143
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)tetrazole-5-carboxamide
CID 71791342
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101644
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)pyridine-3-carboxamide
CID 53010752
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999118
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 4826631
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
CID 118986724
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249297

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101742) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is Cc1ccc(-n2cc3c(c(C(=O)Nc4ccc5c(c4)OCCO5)c2=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is OVUFYSWHBSBYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-4-7-18(8-5-16)29-15-20-19(13-27(2,3)14-21(20)30)24(26(29)32)25(31)28-17-6-9-22-23(12-17)34-11-10-33-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,28,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).