4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol

C20H22N2O — CID 58146451

IUPAC4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol
SMILESC#Cc1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C20H22N2O/c1-2-13-11-21-17-5-3-4-16(17)19(13)22-18-14-6-12-7-15(18)10-20(23,8-12)9-14/h1,3-4,11-12,14-15,18,23H,5-10H2,(H,21,22)
InChIKeySPJPZHMNIKEVIN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.98
Rot. Bonds2

About 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol

4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol (PubChem CID 58146451) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol
PubChem CID58146451
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol
SMILESC#Cc1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2
InChIInChI=1S/C20H22N2O/c1-2-13-11-21-17-5-3-4-16(17)19(13)22-18-14-6-12-7-15(18)10-20(23,8-12)9-14/h1,3-4,11-12,14-15,18,23H,5-10H2,(H,21,22)
InChIKeySPJPZHMNIKEVIN-UHFFFAOYSA-N
XLogP2.98
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol?
The IUPAC name of 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol (CID 58146451) is 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol.
What is the SMILES notation for 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol?
The canonical SMILES for 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol is C#Cc1cnc2c(c1NC1C3CC4CC1CC(O)(C4)C3)C=CC2.
What is the InChIKey of 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol?
The InChIKey is SPJPZHMNIKEVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-2-13-11-21-17-5-3-4-16(17)19(13)22-18-14-6-12-7-15(18)10-20(23,8-12)9-14/h1,3-4,11-12,14-15,18,23H,5-10H2,(H,21,22).
What are the key properties of 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol?
4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol has a molecular weight of 306.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynyl-7H-cyclopenta[b]pyridin-4-yl)amino]adamantan-1-ol is sourced from PubChem (CID 58146451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).