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

C21H30N2O5 — CID 7078006

IUPACN-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine
SMILESCOc1c2c(cc3c1[C@H](CC(=NO)[C@H]1CCOC(C)(C)C1)N(C)CC3)OCO2
InChIInChI=1S/C21H30N2O5/c1-21(2)11-14(6-8-28-21)15(22-24)10-16-18-13(5-7-23(16)3)9-17-19(20(18)25-4)27-12-26-17/h9,14,16,24H,5-8,10-12H2,1-4H3/t14-,16-/m0/s1
InChIKeyMBZNYRATEUMHTI-HOCLYGCPSA-N
MW390.48 g/mol
LogP3.38
Rot. Bonds4

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

N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine (PubChem CID 7078006) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine
PubChem CID7078006
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC NameN-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine
SMILESCOc1c2c(cc3c1[C@H](CC(=NO)[C@H]1CCOC(C)(C)C1)N(C)CC3)OCO2
InChIInChI=1S/C21H30N2O5/c1-21(2)11-14(6-8-28-21)15(22-24)10-16-18-13(5-7-23(16)3)9-17-19(20(18)25-4)27-12-26-17/h9,14,16,24H,5-8,10-12H2,1-4H3/t14-,16-/m0/s1
InChIKeyMBZNYRATEUMHTI-HOCLYGCPSA-N
XLogP3.38
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.38
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'}

Analyze N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine with MolForge

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Related Compounds

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
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
(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-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
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
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
CID 3788762
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine?
The IUPAC name of N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine (CID 7078006) is N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine is COc1c2c(cc3c1[C@H](CC(=NO)[C@H]1CCOC(C)(C)C1)N(C)CC3)OCO2.
What is the InChIKey of N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine?
The InChIKey is MBZNYRATEUMHTI-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-21(2)11-14(6-8-28-21)15(22-24)10-16-18-13(5-7-23(16)3)9-17-19(20(18)25-4)27-12-26-17/h9,14,16,24H,5-8,10-12H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine?
N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine has a molecular weight of 390.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S)-2,2-dimethyloxan-4-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 7078006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).