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

C24H32N2O — CID 11152739

IUPAC(7R,9S)-7-[[(3S,4R)-3-methyl-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]1C
InChIInChI=1S/C24H32N2O/c1-17-6-3-4-8-21(17)22-11-13-26(15-18(22)2)16-19-9-10-20-7-5-12-25-24(20)23(27)14-19/h3-8,12,18-19,22-23,27H,9-11,13-16H2,1-2H3/t18-,19-,22-,23+/m1/s1
InChIKeyOASYXJZGABKMRD-NNLJWKLDSA-N
MW364.53 g/mol
LogP4.50
Rot. Bonds3

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

(7R,9S)-7-[[(3S,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 11152739) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (7R,9S)-7-[[(3S,4R)-3-methyl-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,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID11152739
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(7R,9S)-7-[[(3S,4R)-3-methyl-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]1C
InChIInChI=1S/C24H32N2O/c1-17-6-3-4-8-21(17)22-11-13-26(15-18(22)2)16-19-9-10-20-7-5-12-25-24(20)23(27)14-19/h3-8,12,18-19,22-23,27H,9-11,13-16H2,1-2H3/t18-,19-,22-,23+/m1/s1
InChIKeyOASYXJZGABKMRD-NNLJWKLDSA-N
XLogP4.50
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R,9S)-7-[[(3S,4R)-3-methyl-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,4R)-3-methyl-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,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 11152739) is (7R,9S)-7-[[(3S,4R)-3-methyl-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,4R)-3-methyl-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,4R)-3-methyl-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]1C.
What is the InChIKey of (7R,9S)-7-[[(3S,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is OASYXJZGABKMRD-NNLJWKLDSA-N. The full InChI is InChI=1S/C24H32N2O/c1-17-6-3-4-8-21(17)22-11-13-26(15-18(22)2)16-19-9-10-20-7-5-12-25-24(20)23(27)14-19/h3-8,12,18-19,22-23,27H,9-11,13-16H2,1-2H3/t18-,19-,22-,23+/m1/s1.
What are the key properties of (7R,9S)-7-[[(3S,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[(3S,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 364.53 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[[(3S,4R)-3-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 11152739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).