2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone

C20H22BrClN2O — CID 58146564

IUPAC2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone
SMILESO=C(CNC1C2CC3CC1CC(Br)(C3)C2)c1cnc2c(c1Cl)C=CC2
InChIInChI=1S/C20H22BrClN2O/c21-20-6-11-4-12(7-20)19(13(5-11)8-20)24-10-17(25)15-9-23-16-3-1-2-14(16)18(15)22/h1-2,9,11-13,19,24H,3-8,10H2
InChIKeyXKQCETFSXWFFJH-UHFFFAOYSA-N
MW421.77 g/mol
LogP4.42
Rot. Bonds4

About 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone

2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone (PubChem CID 58146564) has the molecular formula C20H22BrClN2O and a molecular weight of 421.77 g/mol. Its IUPAC name is 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone
PubChem CID58146564
Molecular FormulaC20H22BrClN2O
Molecular Weight421.77 g/mol
Exact Mass420.06
IUPAC Name2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone
SMILESO=C(CNC1C2CC3CC1CC(Br)(C3)C2)c1cnc2c(c1Cl)C=CC2
InChIInChI=1S/C20H22BrClN2O/c21-20-6-11-4-12(7-20)19(13(5-11)8-20)24-10-17(25)15-9-23-16-3-1-2-14(16)18(15)22/h1-2,9,11-13,19,24H,3-8,10H2
InChIKeyXKQCETFSXWFFJH-UHFFFAOYSA-N
XLogP4.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone?
The IUPAC name of 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone (CID 58146564) is 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone.
What is the SMILES notation for 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone?
The canonical SMILES for 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone is O=C(CNC1C2CC3CC1CC(Br)(C3)C2)c1cnc2c(c1Cl)C=CC2.
What is the InChIKey of 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone?
The InChIKey is XKQCETFSXWFFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O/c21-20-6-11-4-12(7-20)19(13(5-11)8-20)24-10-17(25)15-9-23-16-3-1-2-14(16)18(15)22/h1-2,9,11-13,19,24H,3-8,10H2.
What are the key properties of 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone?
2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone has a molecular weight of 421.77 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-adamantyl)amino]-1-(4-chloro-7H-cyclopenta[b]pyridin-3-yl)ethanone is sourced from PubChem (CID 58146564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).