(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal

C23H24N2O5 — CID 144922946

IUPAC(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal
SMILESCNC[C@@H](CC=O)COc1cc(-c2cc(OC)c3c(c2)OCO3)cc2ncccc12
InChIInChI=1S/C23H24N2O5/c1-24-12-15(5-7-26)13-28-20-9-16(8-19-18(20)4-3-6-25-19)17-10-21(27-2)23-22(11-17)29-14-30-23/h3-4,6-11,15,24H,5,12-14H2,1-2H3/t15-/m1/s1
InChIKeyRSJXLBNNSRABFF-OAHLLOKOSA-N
MW408.45 g/mol
LogP3.44
Rot. Bonds9

About (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal

(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal (PubChem CID 144922946) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal.

Molecular Properties

Compound Name(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal
PubChem CID144922946
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal
SMILESCNC[C@@H](CC=O)COc1cc(-c2cc(OC)c3c(c2)OCO3)cc2ncccc12
InChIInChI=1S/C23H24N2O5/c1-24-12-15(5-7-26)13-28-20-9-16(8-19-18(20)4-3-6-25-19)17-10-21(27-2)23-22(11-17)29-14-30-23/h3-4,6-11,15,24H,5,12-14H2,1-2H3/t15-/m1/s1
InChIKeyRSJXLBNNSRABFF-OAHLLOKOSA-N
XLogP3.44
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal with MolForge

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Related Compounds

(5S,5aS,8aR,9R)-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 155517008
2-(1,3-benzodioxol-5-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetamide
CID 153605824
(4R)-4-[(1R)-1-[[7-(7-methoxy-1,3-benzodioxol-5-yl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 58072046
(R)-4-((R)-1-(7-phenylquinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71237983
(R)-4-((R)-1-(7-(3,4,5-trimethoxyphenyl)quinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71238463
(4R)-4-[(1R)-1-[7-(3,4-dimethoxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241892
(4R)-4-[(1R)-1-[7-(3-methoxy-4-propan-2-yloxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241896
(4R)-4-[(1R)-1-[7-(4-hydroxy-3-methoxyphenyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 136617776
N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-phenoxyquinolin-4-yl)propane-1,3-diamine
CID 56657922
N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-pentan-3-ylquinolin-4-yl)propane-1,3-diamine
CID 56659208
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(3-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
CID 56664893
N-(1,3-benzodioxol-5-ylmethyl)-N'-[7-(2-methoxyphenoxy)quinolin-4-yl]propane-1,3-diamine
CID 56668312

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal?
The IUPAC name of (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal (CID 144922946) is (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal.
What is the SMILES notation for (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal?
The canonical SMILES for (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal is CNC[C@@H](CC=O)COc1cc(-c2cc(OC)c3c(c2)OCO3)cc2ncccc12.
What is the InChIKey of (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal?
The InChIKey is RSJXLBNNSRABFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-24-12-15(5-7-26)13-28-20-9-16(8-19-18(20)4-3-6-25-19)17-10-21(27-2)23-22(11-17)29-14-30-23/h3-4,6-11,15,24H,5,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal?
(3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal has a molecular weight of 408.45 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-(7-methoxy-1,3-benzodioxol-5-yl)quinolin-5-yl]oxymethyl]-4-(methylamino)butanal is sourced from PubChem (CID 144922946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).