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

C25H25ClN3O5- — CID 7135465

IUPAC5-[(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
SMILESCC(C)(CC(=O)[O-])CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C25H26ClN3O5/c1-25(2,13-22(31)32)12-21(30)28-9-10-29-20(14-28)23(33)27-19-8-5-16(11-18(19)24(29)34)15-3-6-17(26)7-4-15/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,27,33)(H,31,32)/p-1/t20-/m1/s1
InChIKeyNZNJSLJPKFLSAV-HXUWFJFHSA-M
MW482.94 g/mol
LogP2.17
Rot. Bonds5

About 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

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 (PubChem CID 7135465) has the molecular formula C25H25ClN3O5- and a molecular weight of 482.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7135465
Molecular FormulaC25H25ClN3O5-
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC Name5-[(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
SMILESCC(C)(CC(=O)[O-])CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C25H26ClN3O5/c1-25(2,13-22(31)32)12-21(30)28-9-10-29-20(14-28)23(33)27-19-8-5-16(11-18(19)24(29)34)15-3-6-17(26)7-4-15/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,27,33)(H,31,32)/p-1/t20-/m1/s1
InChIKeyNZNJSLJPKFLSAV-HXUWFJFHSA-M
XLogP2.17
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
9-(3,5-dichlorophenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 50914638
5-[(4aS)-5,11-dioxo-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7143025
9-(5-chlorothiophen-2-yl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 67499023
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3313574
[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
9-(2,4-dimethoxyphenyl)-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 78451948
(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
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CC(=O)[O-])CC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is NZNJSLJPKFLSAV-HXUWFJFHSA-M. The full InChI is InChI=1S/C25H26ClN3O5/c1-25(2,13-22(31)32)12-21(30)28-9-10-29-20(14-28)23(33)27-19-8-5-16(11-18(19)24(29)34)15-3-6-17(26)7-4-15/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,27,33)(H,31,32)/p-1/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 482.94 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7135465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).