(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine

C20H22N2O4 — CID 99086485

IUPAC(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
SMILESCOc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccccc1)N(C)CC3)OCO2
InChIInChI=1S/C20H22N2O4/c1-22-9-8-14-10-17-19(26-12-25-17)20(24-2)18(14)16(22)11-15(21-23)13-6-4-3-5-7-13/h3-7,10,16,23H,8-9,11-12H2,1-2H3/b21-15+/t16-/m1/s1
InChIKeyFBWKJYJCSSZORR-GXPOEHQZSA-N
MW354.41 g/mol
LogP3.22
Rot. Bonds4

About (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine

(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine (PubChem CID 99086485) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
PubChem CID99086485
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
SMILESCOc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccccc1)N(C)CC3)OCO2
InChIInChI=1S/C20H22N2O4/c1-22-9-8-14-10-17-19(26-12-25-17)20(24-2)18(14)16(22)11-15(21-23)13-6-4-3-5-7-13/h3-7,10,16,23H,8-9,11-12H2,1-2H3/b21-15+/t16-/m1/s1
InChIKeyFBWKJYJCSSZORR-GXPOEHQZSA-N
XLogP3.22
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-methoxyphenyl)ethylidene]hydroxylamine
CID 42616306
N-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-(3-methoxyphenyl)ethylidene]hydroxylamine;hydrochloride
CID 71753114
2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol
CID 3343202
N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-pyridin-2-ylethylidene]hydroxylamine
CID 162870883
N-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-pyridin-2-ylethylidene]hydroxylamine
CID 3803981
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
(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
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)-3-phenylpropan-2-one
CID 3483694
N-[1,1,1-trifluoro-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-ylidene]hydroxylamine
CID 3554281
(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine (CID 99086485) is (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine is COc1c2c(cc3c1[C@@H](C/C(=N\O)c1ccccc1)N(C)CC3)OCO2.
What is the InChIKey of (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine?
The InChIKey is FBWKJYJCSSZORR-GXPOEHQZSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22-9-8-14-10-17-19(26-12-25-17)20(24-2)18(14)16(22)11-15(21-23)13-6-4-3-5-7-13/h3-7,10,16,23H,8-9,11-12H2,1-2H3/b21-15+/t16-/m1/s1.
What are the key properties of (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine?
(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine has a molecular weight of 354.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine is sourced from PubChem (CID 99086485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).