[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C22H29NO5 — CID 42925672

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO5/c1-12-4-19(25)28-13(2)20(12)21(26)27-11-18(24)23-14(3)22-8-15-5-16(9-22)7-17(6-15)10-22/h4,14-17H,5-11H2,1-3H3,(H,23,24)
InChIKeyNCEJWKNUAZKNHJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.13
Rot. Bonds5

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 42925672) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID42925672
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO5/c1-12-4-19(25)28-13(2)20(12)21(26)27-11-18(24)23-14(3)22-8-15-5-16(9-22)7-17(6-15)10-22/h4,14-17H,5-11H2,1-3H3,(H,23,24)
InChIKeyNCEJWKNUAZKNHJ-UHFFFAOYSA-N
XLogP3.13
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate with MolForge

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 17437463
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395530
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 55460100
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273438
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 42925672) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is NCEJWKNUAZKNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-12-4-19(25)28-13(2)20(12)21(26)27-11-18(24)23-14(3)22-8-15-5-16(9-22)7-17(6-15)10-22/h4,14-17H,5-11H2,1-3H3,(H,23,24).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 42925672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).