[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

C24H29N5O5 — CID 46648614

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H29N5O5/c1-15(17-9-8-16-6-4-5-7-18(16)12-17)26-19(30)13-34-20(31)10-11-29-14-25-22-21(29)23(32)28(3)24(33)27(22)2/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,26,30)
InChIKeyQDNAEIQAUFABJU-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.12
Rot. Bonds7

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (PubChem CID 46648614) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
PubChem CID46648614
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H29N5O5/c1-15(17-9-8-16-6-4-5-7-18(16)12-17)26-19(30)13-34-20(31)10-11-29-14-25-22-21(29)23(32)28(3)24(33)27(22)2/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,26,30)
InChIKeyQDNAEIQAUFABJU-UHFFFAOYSA-N
XLogP1.12
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.12
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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 46821406
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627228
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55386292
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 41290798
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 8941122
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30343999
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46821396

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate (CID 46648614) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is CC(NC(=O)COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
The InChIKey is QDNAEIQAUFABJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-15(17-9-8-16-6-4-5-7-18(16)12-17)26-19(30)13-34-20(31)10-11-29-14-25-22-21(29)23(32)28(3)24(33)27(22)2/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,26,30).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate has a molecular weight of 467.53 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate is sourced from PubChem (CID 46648614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).