[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C18H20BrClN2O3 — CID 2124189

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](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)/t11-,12+,17?,18?
InChIKeyCHDPNWWRKDOJPM-CCHVVGMOSA-N
MW427.73 g/mol
LogP3.95
Rot. Bonds4

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 2124189) 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] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID2124189
Molecular FormulaC18H20BrClN2O3
Molecular Weight427.73 g/mol
Exact Mass426.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](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)/t11-,12+,17?,18?
InChIKeyCHDPNWWRKDOJPM-CCHVVGMOSA-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'}

Analyze [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
N-(2-chloro-3-pyridinyl)adamantane-1-carboxamide
CID 3908305
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916629
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98289795
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 2124189) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is CHDPNWWRKDOJPM-CCHVVGMOSA-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)/t11-,12+,17?,18?.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (5S,7R)-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] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 2124189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).