4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid

C21H26N2O6 — CID 163181696

IUPAC4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC2CC(=O)N(Cc3ccc4c(c3)OCO4)CCC2C1
InChIInChI=1S/C21H26N2O6/c24-19(3-4-21(26)27)23-7-5-15-10-20(25)22(8-6-16(15)12-23)11-14-1-2-17-18(9-14)29-13-28-17/h1-2,9,15-16H,3-8,10-13H2,(H,26,27)
InChIKeyZJDAYPMPLYWUIO-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.87
Rot. Bonds5

About 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid

4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid (PubChem CID 163181696) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid
PubChem CID163181696
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC2CC(=O)N(Cc3ccc4c(c3)OCO4)CCC2C1
InChIInChI=1S/C21H26N2O6/c24-19(3-4-21(26)27)23-7-5-15-10-20(25)22(8-6-16(15)12-23)11-14-1-2-17-18(9-14)29-13-28-17/h1-2,9,15-16H,3-8,10-13H2,(H,26,27)
InChIKeyZJDAYPMPLYWUIO-UHFFFAOYSA-N
XLogP1.87
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(4aS,9aR)-7-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742833
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperidine-3-carboxylic acid
CID 126786883

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid (CID 163181696) is 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC2CC(=O)N(Cc3ccc4c(c3)OCO4)CCC2C1.
What is the InChIKey of 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid?
The InChIKey is ZJDAYPMPLYWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c24-19(3-4-21(26)27)23-7-5-15-10-20(25)22(8-6-16(15)12-23)11-14-1-2-17-18(9-14)29-13-28-17/h1-2,9,15-16H,3-8,10-13H2,(H,26,27).
What are the key properties of 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid?
4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid has a molecular weight of 402.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1,3-benzodioxol-5-ylmethyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 163181696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).