methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

C29H29N3O9 — CID 59702192

IUPACmethyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc(NCCCO)c3[N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C29H29N3O9/c1-38-27(34)16-23(19-6-9-24-26(15-19)40-17-39-24)31-12-10-18-14-20(7-8-21(18)29(31)35)41-25-5-2-4-22(28(25)32(36)37)30-11-3-13-33/h2,4-9,14-15,23,30,33H,3,10-13,16-17H2,1H3
InChIKeyQSSJWADCUSBAJR-UHFFFAOYSA-N
MW563.56 g/mol
LogP4.21
Rot. Bonds11

About methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (PubChem CID 59702192) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
PubChem CID59702192
Molecular FormulaC29H29N3O9
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Namemethyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc(NCCCO)c3[N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C29H29N3O9/c1-38-27(34)16-23(19-6-9-24-26(15-19)40-17-39-24)31-12-10-18-14-20(7-8-21(18)29(31)35)41-25-5-2-4-22(28(25)32(36)37)30-11-3-13-33/h2,4-9,14-15,23,30,33H,3,10-13,16-17H2,1H3
InChIKeyQSSJWADCUSBAJR-UHFFFAOYSA-N
XLogP4.21
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (CID 59702192) is methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OCO2)N1CCc2cc(Oc3cccc(NCCCO)c3[N+](=O)[O-])ccc2C1=O.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The InChIKey is QSSJWADCUSBAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-38-27(34)16-23(19-6-9-24-26(15-19)40-17-39-24)31-12-10-18-14-20(7-8-21(18)29(31)35)41-25-5-2-4-22(28(25)32(36)37)30-11-3-13-33/h2,4-9,14-15,23,30,33H,3,10-13,16-17H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate has a molecular weight of 563.56 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[3-(3-hydroxypropylamino)-2-nitrophenoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is sourced from PubChem (CID 59702192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).