(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

C24H30N2O5 — CID 40559150

IUPAC(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
SMILESCOc1c2c(cc3c1[C@@H](C/C(Cc1ccc(OC(C)C)cc1)=N\O)N(C)CC3)OCO2
InChIInChI=1S/C24H30N2O5/c1-15(2)31-19-7-5-16(6-8-19)11-18(25-27)13-20-22-17(9-10-26(20)3)12-21-23(24(22)28-4)30-14-29-21/h5-8,12,15,20,27H,9-11,13-14H2,1-4H3/b25-18-/t20-/m1/s1
InChIKeyGDGOCISBYQZCJR-SWYXWEQBSA-N
MW426.51 g/mol
LogP4.20
Rot. Bonds7

About (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

(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 (PubChem CID 40559150) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40559150
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(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
SMILESCOc1c2c(cc3c1[C@@H](C/C(Cc1ccc(OC(C)C)cc1)=N\O)N(C)CC3)OCO2
InChIInChI=1S/C24H30N2O5/c1-15(2)31-19-7-5-16(6-8-19)11-18(25-27)13-20-22-17(9-10-26(20)3)12-21-23(24(22)28-4)30-14-29-21/h5-8,12,15,20,27H,9-11,13-14H2,1-4H3/b25-18-/t20-/m1/s1
InChIKeyGDGOCISBYQZCJR-SWYXWEQBSA-N
XLogP4.20
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.20
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-[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
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
(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
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-[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-[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
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2c(cc3c1[C@@H](C/C(Cc1ccc(OC(C)C)cc1)=N\O)N(C)CC3)OCO2.
What is the InChIKey of (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?
The InChIKey is GDGOCISBYQZCJR-SWYXWEQBSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)31-19-7-5-16(6-8-19)11-18(25-27)13-20-22-17(9-10-26(20)3)12-21-23(24(22)28-4)30-14-29-21/h5-8,12,15,20,27H,9-11,13-14H2,1-4H3/b25-18-/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40559150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).