[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

C26H29N3O4 — CID 46627228

IUPAC[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H29N3O4/c1-17(19-12-11-18-7-3-4-8-20(18)15-19)27-24(30)16-33-25(31)14-13-23-28-22-10-6-5-9-21(22)26(32)29(23)2/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3,(H,27,30)
InChIKeyLQHPTBMOPOREQQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.17
Rot. Bonds7

About [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 46627228) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID46627228
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C26H29N3O4/c1-17(19-12-11-18-7-3-4-8-20(18)15-19)27-24(30)16-33-25(31)14-13-23-28-22-10-6-5-9-21(22)26(32)29(23)2/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3,(H,27,30)
InChIKeyLQHPTBMOPOREQQ-UHFFFAOYSA-N
XLogP3.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424345
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55386292
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933282
[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
[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-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-oxochromene-2-carboxylate
CID 8867757
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(1H-indol-3-yl)acetate
CID 8865803
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 38178587
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627435
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8952946
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18288564

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (CID 46627228) is [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is CC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is LQHPTBMOPOREQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17(19-12-11-18-7-3-4-8-20(18)15-19)27-24(30)16-33-25(31)14-13-23-28-22-10-6-5-9-21(22)26(32)29(23)2/h5-6,9-12,15,17H,3-4,7-8,13-14,16H2,1-2H3,(H,27,30).
What are the key properties of [2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 447.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 46627228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).