[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

C18H19Cl3N2O3 — CID 98301041

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl3N2O3/c19-12-2-13(20)15(22-7-12)23-14(24)8-26-16(25)17-3-10-1-11(4-17)6-18(21,5-10)9-17/h2,7,10-11H,1,3-6,8-9H2,(H,22,23,24)/t10-,11-,17?,18?/m1/s1
InChIKeyMUZBGGDCLYKSKS-BASMTZLZSA-N
MW417.72 g/mol
LogP4.45
Rot. Bonds4

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98301041) has the molecular formula C18H19Cl3N2O3 and a molecular weight of 417.72 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98301041
Molecular FormulaC18H19Cl3N2O3
Molecular Weight417.72 g/mol
Exact Mass416.05
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl3N2O3/c19-12-2-13(20)15(22-7-12)23-14(24)8-26-16(25)17-3-10-1-11(4-17)6-18(21,5-10)9-17/h2,7,10-11H,1,3-6,8-9H2,(H,22,23,24)/t10-,11-,17?,18?/m1/s1
InChIKeyMUZBGGDCLYKSKS-BASMTZLZSA-N
XLogP4.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 2094471
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
CID 5202139
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98220749
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 5124422
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98433231

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98301041) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is MUZBGGDCLYKSKS-BASMTZLZSA-N. The full InChI is InChI=1S/C18H19Cl3N2O3/c19-12-2-13(20)15(22-7-12)23-14(24)8-26-16(25)17-3-10-1-11(4-17)6-18(21,5-10)9-17/h2,7,10-11H,1,3-6,8-9H2,(H,22,23,24)/t10-,11-,17?,18?/m1/s1.
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 417.72 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98301041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).