[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C18H20BrClN2O3 — CID 3314615

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl
InChIInChI=1S/C18H20BrClN2O3/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(24)25-9-14(23)22-13-2-1-3-21-15(13)20/h1-3,11-12H,4-10H2,(H,22,23)
InChIKeyCHDPNWWRKDOJPM-UHFFFAOYSA-N
MW427.73 g/mol
LogP3.95
Rot. Bonds4

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 3314615) has the molecular formula C18H20BrClN2O3 and a molecular weight of 427.73 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID3314615
Molecular FormulaC18H20BrClN2O3
Molecular Weight427.73 g/mol
Exact Mass426.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl
InChIInChI=1S/C18H20BrClN2O3/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(24)25-9-14(23)22-13-2-1-3-21-15(13)20/h1-3,11-12H,4-10H2,(H,22,23)
InChIKeyCHDPNWWRKDOJPM-UHFFFAOYSA-N
XLogP3.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 3314615) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is CHDPNWWRKDOJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O3/c19-18-7-11-4-12(8-18)6-17(5-11,10-18)16(24)25-9-14(23)22-13-2-1-3-21-15(13)20/h1-3,11-12H,4-10H2,(H,22,23).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 427.73 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 3314615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).