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

C16H16N3O6- — CID 7135459

IUPAC2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
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)/p-1/t12-/m0/s1
InChIKeyHCIXEANGNULQFG-LBPRGKRZSA-M
MW346.32 g/mol
LogP-1.94
Rot. Bonds4

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

2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate (PubChem CID 7135459) has the molecular formula C16H16N3O6- and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
PubChem CID7135459
Molecular FormulaC16H16N3O6-
Molecular Weight346.32 g/mol
Exact Mass346.10
IUPAC Name2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate
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)/p-1/t12-/m0/s1
InChIKeyHCIXEANGNULQFG-LBPRGKRZSA-M
XLogP-1.94
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
[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-[(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-(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
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
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
(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
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-[(2S)-2-hydroxypropanoyl]-9-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7662311
5-[(4aR)-9-(4-chlorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoate
CID 7135465
[2-[(4aS)-9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]azanium
CID 11884293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate?
The IUPAC name of 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) is 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate.
What is the SMILES notation for 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate?
The canonical SMILES for 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate is O=C([O-])COCC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate?
The InChIKey is HCIXEANGNULQFG-LBPRGKRZSA-M. 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)/p-1/t12-/m0/s1.
What are the key properties of 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate?
2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate has a molecular weight of 346.32 g/mol, XLogP of -1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetate is sourced from PubChem (CID 7135459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).