(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

C28H26N4O5 — CID 7051631

IUPAC(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
SMILESCN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccc6c(c5)OCO6)ccc4NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C28H26N4O5/c1-30(2)20-7-3-17(4-8-20)27(34)31-11-12-32-23(15-31)26(33)29-22-9-5-18(13-21(22)28(32)35)19-6-10-24-25(14-19)37-16-36-24/h3-10,13-14,23H,11-12,15-16H2,1-2H3,(H,29,33)/t23-/m1/s1
InChIKeyPILTZLJTPYDOFN-HSZRJFAPSA-N
MW498.54 g/mol
LogP3.07
Rot. Bonds3

About (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

(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 (PubChem CID 7051631) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7051631
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name(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
SMILESCN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccc6c(c5)OCO6)ccc4NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C28H26N4O5/c1-30(2)20-7-3-17(4-8-20)27(34)31-11-12-32-23(15-31)26(33)29-22-9-5-18(13-21(22)28(32)35)19-6-10-24-25(14-19)37-16-36-24/h3-10,13-14,23H,11-12,15-16H2,1-2H3,(H,29,33)/t23-/m1/s1
InChIKeyPILTZLJTPYDOFN-HSZRJFAPSA-N
XLogP3.07
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4aR)-3-[4-(dimethylamino)benzoyl]-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7051636
(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
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
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
(4aS)-9-(furan-2-yl)-3-[4-(trifluoromethyl)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911610
(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
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
9-(4-methoxyphenyl)-3-(1-methylpyrrole-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 5017214
N-[(6aS,8R)-2-(4-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-4-(dimethylamino)benzamide
CID 163174984
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
[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
(4aS)-9-(4-chlorophenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884289

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccc6c(c5)OCO6)ccc4NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (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?
The InChIKey is PILTZLJTPYDOFN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-30(2)20-7-3-17(4-8-20)27(34)31-11-12-32-23(15-31)26(33)29-22-9-5-18(13-21(22)28(32)35)19-6-10-24-25(14-19)37-16-36-24/h3-10,13-14,23H,11-12,15-16H2,1-2H3,(H,29,33)/t23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.54 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7051631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).