4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol

C22H24N2O — CID 45488672

IUPAC4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(-c2cccnc2)cc1CNCC1CC2C=CC1C21CC1
InChIInChI=1S/C22H24N2O/c25-21-6-3-15(16-2-1-9-23-12-16)10-18(21)14-24-13-17-11-19-4-5-20(17)22(19)7-8-22/h1-6,9-10,12,17,19-20,24-25H,7-8,11,13-14H2
InChIKeyZMQMQJGZQIIZDC-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.15
Rot. Bonds5

About 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol

4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol (PubChem CID 45488672) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol
PubChem CID45488672
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol
SMILESOc1ccc(-c2cccnc2)cc1CNCC1CC2C=CC1C21CC1
InChIInChI=1S/C22H24N2O/c25-21-6-3-15(16-2-1-9-23-12-16)10-18(21)14-24-13-17-11-19-4-5-20(17)22(19)7-8-22/h1-6,9-10,12,17,19-20,24-25H,7-8,11,13-14H2
InChIKeyZMQMQJGZQIIZDC-UHFFFAOYSA-N
XLogP4.15
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol 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-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol?
The IUPAC name of 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol (CID 45488672) is 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol.
What is the SMILES notation for 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol?
The canonical SMILES for 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol is Oc1ccc(-c2cccnc2)cc1CNCC1CC2C=CC1C21CC1.
What is the InChIKey of 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol?
The InChIKey is ZMQMQJGZQIIZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c25-21-6-3-15(16-2-1-9-23-12-16)10-18(21)14-24-13-17-11-19-4-5-20(17)22(19)7-8-22/h1-6,9-10,12,17,19-20,24-25H,7-8,11,13-14H2.
What are the key properties of 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol?
4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol has a molecular weight of 332.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[(spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylmethylamino)methyl]phenol is sourced from PubChem (CID 45488672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).