9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C24H24N4O5 — CID 4998319

IUPAC9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CCCN3)CC12
InChIInChI=1S/C24H24N4O5/c29-22-19-12-27(24(31)18-2-1-7-25-18)8-9-28(19)23(30)16-10-14(3-5-17(16)26-22)15-4-6-20-21(11-15)33-13-32-20/h3-6,10-11,18-19,25H,1-2,7-9,12-13H2,(H,26,29)
InChIKeyDYJCEFNZENVVTF-UHFFFAOYSA-N
MW448.48 g/mol
LogP1.44
Rot. Bonds2

About 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 4998319) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID4998319
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CCCN3)CC12
InChIInChI=1S/C24H24N4O5/c29-22-19-12-27(24(31)18-2-1-7-25-18)8-9-28(19)23(30)16-10-14(3-5-17(16)26-22)15-4-6-20-21(11-15)33-13-32-20/h3-6,10-11,18-19,25H,1-2,7-9,12-13H2,(H,26,29)
InChIKeyDYJCEFNZENVVTF-UHFFFAOYSA-N
XLogP1.44
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione with MolForge

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Related Compounds

(4aR)-9-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884183
(4aR)-9-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051631
(4aR)-3-(cyclopropanecarbonyl)-9-(2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884187
3-(cyclopropanecarbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3859001
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)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11911549
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
CID 5019962
(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
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
N-[2-(1,3-benzodioxol-5-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]thiophene-2-carboxamide
CID 73148084
[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
2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
CID 25391052

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 4998319) is 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)C3CCCN3)CC12.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is DYJCEFNZENVVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c29-22-19-12-27(24(31)18-2-1-7-25-18)8-9-28(19)23(30)16-10-14(3-5-17(16)26-22)15-4-6-20-21(11-15)33-13-32-20/h3-6,10-11,18-19,25H,1-2,7-9,12-13H2,(H,26,29).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 448.48 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-3-(pyrrolidine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 4998319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).