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

C21H24N2O5 — CID 42616306

IUPACN-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-methoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=NO)c1
InChIInChI=1S/C21H24N2O5/c1-23-8-7-14-10-18-20(28-12-27-18)21(26-3)19(14)17(23)11-16(22-24)13-5-4-6-15(9-13)25-2/h4-6,9-10,17,24H,7-8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyJRQDNYRAOVPLFL-QGZVFWFLSA-N
MW384.43 g/mol
LogP3.23
Rot. Bonds5

About 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

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 (PubChem CID 42616306) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-methoxyphenyl)ethylidene]hydroxylamine
PubChem CID42616306
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-methoxyphenyl)ethylidene]hydroxylamine
SMILESCOc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=NO)c1
InChIInChI=1S/C21H24N2O5/c1-23-8-7-14-10-18-20(28-12-27-18)21(26-3)19(14)17(23)11-16(22-24)13-5-4-6-15(9-13)25-2/h4-6,9-10,17,24H,7-8,11-12H2,1-3H3/t17-/m1/s1
InChIKeyJRQDNYRAOVPLFL-QGZVFWFLSA-N
XLogP3.23
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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
(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
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
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
(NZ)-N-[1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-(4-propan-2-yloxyphenyl)propan-2-ylidene]hydroxylamine
CID 40559150
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=NO)c1.
What is the InChIKey of 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?
The InChIKey is JRQDNYRAOVPLFL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-23-8-7-14-10-18-20(28-12-27-18)21(26-3)19(14)17(23)11-16(22-24)13-5-4-6-15(9-13)25-2/h4-6,9-10,17,24H,7-8,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 384.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42616306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).