1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine

C29H40N2O5 — CID 135048604

IUPAC1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
SMILESCOc1ccc(C[C@H]2c3cc4c(cc3CCN2/C=N\[C@H](COC(C)(C)C)C(C)C)OCO4)cc1OC
InChIInChI=1S/C29H40N2O5/c1-19(2)23(16-36-29(3,4)5)30-17-31-11-10-21-14-27-28(35-18-34-27)15-22(21)24(31)12-20-8-9-25(32-6)26(13-20)33-7/h8-9,13-15,17,19,23-24H,10-12,16,18H2,1-7H3/b30-17-/t23-,24+/m1/s1
InChIKeyUFKPGVONPKINSW-NNOWZJRUSA-N
MW496.65 g/mol
LogP5.44
Rot. Bonds9

About 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine

1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine (PubChem CID 135048604) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine.

Molecular Properties

Compound Name1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
PubChem CID135048604
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine
SMILESCOc1ccc(C[C@H]2c3cc4c(cc3CCN2/C=N\[C@H](COC(C)(C)C)C(C)C)OCO4)cc1OC
InChIInChI=1S/C29H40N2O5/c1-19(2)23(16-36-29(3,4)5)30-17-31-11-10-21-14-27-28(35-18-34-27)15-22(21)24(31)12-20-8-9-25(32-6)26(13-20)33-7/h8-9,13-15,17,19,23-24H,10-12,16,18H2,1-7H3/b30-17-/t23-,24+/m1/s1
InChIKeyUFKPGVONPKINSW-NNOWZJRUSA-N
XLogP5.44
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine?
The IUPAC name of 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine (CID 135048604) is 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine.
What is the SMILES notation for 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine?
The canonical SMILES for 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine is COc1ccc(C[C@H]2c3cc4c(cc3CCN2/C=N\[C@H](COC(C)(C)C)C(C)C)OCO4)cc1OC.
What is the InChIKey of 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine?
The InChIKey is UFKPGVONPKINSW-NNOWZJRUSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-19(2)23(16-36-29(3,4)5)30-17-31-11-10-21-14-27-28(35-18-34-27)15-22(21)24(31)12-20-8-9-25(32-6)26(13-20)33-7/h8-9,13-15,17,19,23-24H,10-12,16,18H2,1-7H3/b30-17-/t23-,24+/m1/s1.
What are the key properties of 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine?
1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine has a molecular weight of 496.65 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[(3,4-dimethoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-N-[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]methanimine is sourced from PubChem (CID 135048604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).