(7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

C23H30N2O2 — CID 11462727

IUPAC(7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESCc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIInChI=1S/C23H30N2O2/c1-16-5-2-3-7-19(16)20-10-12-25(15-22(20)27)14-17-8-9-18-6-4-11-24-23(18)21(26)13-17/h2-7,11,17,20-22,26-27H,8-10,12-15H2,1H3/t17-,20+,21+,22-/m1/s1
InChIKeyBIPYJOQSCUNINC-KDXIVRHGSA-N
MW366.50 g/mol
LogP3.23
Rot. Bonds3

About (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

(7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 11462727) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.

Molecular Properties

Compound Name(7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID11462727
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Name(7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESCc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIInChI=1S/C23H30N2O2/c1-16-5-2-3-7-19(16)20-10-12-25(15-22(20)27)14-17-8-9-18-6-4-11-24-23(18)21(26)13-17/h2-7,11,17,20-22,26-27H,8-10,12-15H2,1H3/t17-,20+,21+,22-/m1/s1
InChIKeyBIPYJOQSCUNINC-KDXIVRHGSA-N
XLogP3.23
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The IUPAC name of (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 11462727) is (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.
What is the SMILES notation for (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The canonical SMILES for (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is Cc1ccccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O.
What is the InChIKey of (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is BIPYJOQSCUNINC-KDXIVRHGSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16-5-2-3-7-19(16)20-10-12-25(15-22(20)27)14-17-8-9-18-6-4-11-24-23(18)21(26)13-17/h2-7,11,17,20-22,26-27H,8-10,12-15H2,1H3/t17-,20+,21+,22-/m1/s1.
What are the key properties of (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 366.50 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[[(3S,4S)-3-hydroxy-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 11462727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).