2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate

C25H26N3O5S- — CID 7135493

IUPAC2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate
SMILESO=C([O-])CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1
InChIInChI=1S/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/p-1/t20-/m1/s1
InChIKeyZYKWNGZJAIBJFN-HXUWFJFHSA-M
MW480.57 g/mol
LogP2.11
Rot. Bonds5

About 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate

2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 7135493) has the molecular formula C25H26N3O5S- and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Name2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate
PubChem CID7135493
Molecular FormulaC25H26N3O5S-
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate
SMILESO=C([O-])CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1
InChIInChI=1S/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/p-1/t20-/m1/s1
InChIKeyZYKWNGZJAIBJFN-HXUWFJFHSA-M
XLogP2.11
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate with MolForge

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Related Compounds

2-[1-[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]cyclopentyl]acetic acid
CID 11884527
N-(3,5-dimethoxyphenyl)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3781545
3-(2-aminoacetyl)-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3745628
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
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
(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
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
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
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
5-[9-(4-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-5-oxopentanoic acid
CID 3770151
(4aS)-5,11-dioxo-N,9-diphenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 11911549

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate (CID 7135493) is 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate is O=C([O-])CC1(CC(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)CCCC1.
What is the InChIKey of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is ZYKWNGZJAIBJFN-HXUWFJFHSA-M. The full InChI is InChI=1S/C25H27N3O5S/c29-21(12-25(13-22(30)31)6-1-2-7-25)27-8-9-28-20(14-27)23(32)26-19-4-3-16(11-18(19)24(28)33)17-5-10-34-15-17/h3-5,10-11,15,20H,1-2,6-9,12-14H2,(H,26,32)(H,30,31)/p-1/t20-/m1/s1.
What are the key properties of 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate?
2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 480.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4aR)-5,11-dioxo-9-thiophen-3-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 7135493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).