[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

C21H25Cl2N3O4 — CID 2998264

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2
InChIInChI=1S/C21H25Cl2N3O4/c1-11-15(22)8-24-18(17(11)23)25-16(28)9-30-19(29)20-4-13-3-14(5-20)7-21(6-13,10-20)26-12(2)27/h8,13-14H,3-7,9-10H2,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyWTVUKRPJCVXHGQ-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.65
Rot. Bonds5

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (PubChem CID 2998264) has the molecular formula C21H25Cl2N3O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
PubChem CID2998264
Molecular FormulaC21H25Cl2N3O4
Molecular Weight454.35 g/mol
Exact Mass453.12
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2
InChIInChI=1S/C21H25Cl2N3O4/c1-11-15(22)8-24-18(17(11)23)25-16(28)9-30-19(29)20-4-13-3-14(5-20)7-21(6-13,10-20)26-12(2)27/h8,13-14H,3-7,9-10H2,1-2H3,(H,26,27)(H,24,25,28)
InChIKeyWTVUKRPJCVXHGQ-UHFFFAOYSA-N
XLogP3.65
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate (CID 2998264) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl)(C3)C2.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
The InChIKey is WTVUKRPJCVXHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4/c1-11-15(22)8-24-18(17(11)23)25-16(28)9-30-19(29)20-4-13-3-14(5-20)7-21(6-13,10-20)26-12(2)27/h8,13-14H,3-7,9-10H2,1-2H3,(H,26,27)(H,24,25,28).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate has a molecular weight of 454.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 2998264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).