(7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

C22H28N2O — CID 24894430

IUPAC(7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESO[C@H]1C[C@H](CN2CCC(c3ccccc3)CC2)CCc2cccnc21
InChIInChI=1S/C22H28N2O/c25-21-15-17(8-9-20-7-4-12-23-22(20)21)16-24-13-10-19(11-14-24)18-5-2-1-3-6-18/h1-7,12,17,19,21,25H,8-11,13-16H2/t17-,21+/m1/s1
InChIKeyXNOGDHYDNAIZRZ-UTKZUKDTSA-N
MW336.48 g/mol
LogP3.95
Rot. Bonds3

About (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

(7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 24894430) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.

Molecular Properties

Compound Name(7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID24894430
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESO[C@H]1C[C@H](CN2CCC(c3ccccc3)CC2)CCc2cccnc21
InChIInChI=1S/C22H28N2O/c25-21-15-17(8-9-20-7-4-12-23-22(20)21)16-24-13-10-19(11-14-24)18-5-2-1-3-6-18/h1-7,12,17,19,21,25H,8-11,13-16H2/t17-,21+/m1/s1
InChIKeyXNOGDHYDNAIZRZ-UTKZUKDTSA-N
XLogP3.95
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The IUPAC name of (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 24894430) is (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.
What is the SMILES notation for (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The canonical SMILES for (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is O[C@H]1C[C@H](CN2CCC(c3ccccc3)CC2)CCc2cccnc21.
What is the InChIKey of (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is XNOGDHYDNAIZRZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H28N2O/c25-21-15-17(8-9-20-7-4-12-23-22(20)21)16-24-13-10-19(11-14-24)18-5-2-1-3-6-18/h1-7,12,17,19,21,25H,8-11,13-16H2/t17-,21+/m1/s1.
What are the key properties of (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 336.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[(4-phenylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 24894430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).