N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide

C27H28N2O4 — CID 39377835

IUPACN-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide
SMILESCOc1c2c(c(NC(=O)c3ccccc3CCc3ccccc3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C27H28N2O4/c1-29-15-14-21-22(16-29)24(31-2)26-25(32-17-33-26)23(21)28-27(30)20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,28,30)
InChIKeyIHCOMFAVWBMAQG-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.45
Rot. Bonds6

About N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide

N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide (PubChem CID 39377835) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide
PubChem CID39377835
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC NameN-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide
SMILESCOc1c2c(c(NC(=O)c3ccccc3CCc3ccccc3)c3c1OCO3)CCN(C)C2
InChIInChI=1S/C27H28N2O4/c1-29-15-14-21-22(16-29)24(31-2)26-25(32-17-33-26)23(21)28-27(30)20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,28,30)
InChIKeyIHCOMFAVWBMAQG-UHFFFAOYSA-N
XLogP4.45
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methanesulfonamide
CID 39378222
5-(3-fluoro-4-methoxyphenyl)-N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-1,2-oxazole-3-carboxamide
CID 39378237
4-amino-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]benzamide
CID 146015140
4-methoxy-6-methyl-9-[(2R)-2-methyloxiran-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 124855505
methyl 2-(2-phenylethyl)benzoate
CID 59701000
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-phenylethyl)benzamide
CID 1249675
propan-2-yl 4-[[2-(2-phenylethyl)benzoyl]amino]benzoate
CID 1183511
2-[(2-benzylbenzoyl)amino]-3-methoxybenzoic acid
CID 139785553
N-(1-ethyl-6-oxo-3-pyridinyl)-2-(2-phenylethyl)benzamide
CID 60557012
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-[4-(2,6-dioxopiperidin-1-yl)phenyl]-2-(2-phenylethyl)benzamide
CID 60553477
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-(2-phenylethyl)phenyl]methanone
CID 2977123

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide?
The IUPAC name of N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide (CID 39377835) is N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide?
The canonical SMILES for N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide is COc1c2c(c(NC(=O)c3ccccc3CCc3ccccc3)c3c1OCO3)CCN(C)C2.
What is the InChIKey of N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide?
The InChIKey is IHCOMFAVWBMAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-29-15-14-21-22(16-29)24(31-2)26-25(32-17-33-26)23(21)28-27(30)20-11-7-6-10-19(20)13-12-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,28,30).
What are the key properties of N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide?
N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide has a molecular weight of 444.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 39377835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).