2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid

C16H17N3O6 — CID 7135480

IUPAC2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1
InChIInChI=1S/C16H17N3O6/c20-13(8-25-9-14(21)22)18-5-6-19-12(7-18)15(23)17-11-4-2-1-3-10(11)16(19)24/h1-4,12H,5-9H2,(H,17,23)(H,21,22)/t12-/m1/s1
InChIKeyHCIXEANGNULQFG-GFCCVEGCSA-N
MW347.33 g/mol
LogP-0.61
Rot. Bonds4

About 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid

2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid (PubChem CID 7135480) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
PubChem CID7135480
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1
InChIInChI=1S/C16H17N3O6/c20-13(8-25-9-14(21)22)18-5-6-19-12(7-18)15(23)17-11-4-2-1-3-10(11)16(19)24/h1-4,12H,5-9H2,(H,17,23)(H,21,22)/t12-/m1/s1
InChIKeyHCIXEANGNULQFG-GFCCVEGCSA-N
XLogP-0.61
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid with MolForge

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Related Compounds

2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
CID 7135459
[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]-methylazanium
CID 7142453
2-[2-[(4aS)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11911615
2-[2-[(4aR)-9-(3,5-dimethoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 11880109
2-[2-[(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 26763576
9-methyl-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133827
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
(4aR)-3-(2-methoxyacetyl)-9-(4-methylsulfanylphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142400
4-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-4-oxobutanoic acid
CID 11884523
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
(4aS)-3-[2-oxo-1-phenyl-2-(4-phenylpiperazin-1-yl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 101493997
(4aS)-3-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid (CID 7135480) is 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1.
What is the InChIKey of 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
The InChIKey is HCIXEANGNULQFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O6/c20-13(8-25-9-14(21)22)18-5-6-19-12(7-18)15(23)17-11-4-2-1-3-10(11)16(19)24/h1-4,12H,5-9H2,(H,17,23)(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid?
2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid has a molecular weight of 347.33 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 7135480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).