(7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

C22H26Cl2N2O — CID 24894426

IUPAC(7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESO[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21
InChIInChI=1S/C22H26Cl2N2O/c23-18-4-1-5-19(24)21(18)16-8-11-26(12-9-16)14-15-6-7-17-3-2-10-25-22(17)20(27)13-15/h1-5,10,15-16,20,27H,6-9,11-14H2/t15-,20+/m1/s1
InChIKeySISXVOYCUPLCDX-QRWLVFNGSA-N
MW405.37 g/mol
LogP5.25
Rot. Bonds3

About (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

(7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 24894426) has the molecular formula C22H26Cl2N2O and a molecular weight of 405.37 g/mol. Its IUPAC name is (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.

Molecular Properties

Compound Name(7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID24894426
Molecular FormulaC22H26Cl2N2O
Molecular Weight405.37 g/mol
Exact Mass404.14
IUPAC Name(7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESO[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21
InChIInChI=1S/C22H26Cl2N2O/c23-18-4-1-5-19(24)21(18)16-8-11-26(12-9-16)14-15-6-7-17-3-2-10-25-22(17)20(27)13-15/h1-5,10,15-16,20,27H,6-9,11-14H2/t15-,20+/m1/s1
InChIKeySISXVOYCUPLCDX-QRWLVFNGSA-N
XLogP5.25
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.25
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-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The IUPAC name of (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 24894426) is (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.
What is the SMILES notation for (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The canonical SMILES for (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is O[C@H]1C[C@H](CN2CCC(c3c(Cl)cccc3Cl)CC2)CCc2cccnc21.
What is the InChIKey of (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is SISXVOYCUPLCDX-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H26Cl2N2O/c23-18-4-1-5-19(24)21(18)16-8-11-26(12-9-16)14-15-6-7-17-3-2-10-25-22(17)20(27)13-15/h1-5,10,15-16,20,27H,6-9,11-14H2/t15-,20+/m1/s1.
What are the key properties of (7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 405.37 g/mol, XLogP of 5.25, 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-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 24894426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).