[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C21H23N5O5 — CID 7024452

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)n(C)c1=O
InChIInChI=1S/C21H23N5O5/c1-24-19-18(20(29)25(2)21(24)30)26(12-22-19)10-17(28)31-11-16(27)23-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyUFOFQVAKEJSGIT-HNNXBMFYSA-N
MW425.45 g/mol
LogP0.17
Rot. Bonds5

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 7024452) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID7024452
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)n(C)c1=O
InChIInChI=1S/C21H23N5O5/c1-24-19-18(20(29)25(2)21(24)30)26(12-22-19)10-17(28)31-11-16(27)23-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,27)/t15-/m0/s1
InChIKeyUFOFQVAKEJSGIT-HNNXBMFYSA-N
XLogP0.17
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3854113
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525707
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 26065485
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5135668
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7558745
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4782895
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602685

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 7024452) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)n(C)c1=O.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is UFOFQVAKEJSGIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-24-19-18(20(29)25(2)21(24)30)26(12-22-19)10-17(28)31-11-16(27)23-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,12,15H,5,7,9-11H2,1-2H3,(H,23,27)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 425.45 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 7024452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).