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

C24H32N2O2 — CID 11372427

IUPAC(7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-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]1CO
InChIInChI=1S/C24H32N2O2/c1-17-5-2-3-7-21(17)22-10-12-26(15-20(22)16-27)14-18-8-9-19-6-4-11-25-24(19)23(28)13-18/h2-7,11,18,20,22-23,27-28H,8-10,12-16H2,1H3/t18-,20+,22-,23+/m1/s1
InChIKeyNJSVKCVXSOFHRQ-IYSOMAHNSA-N
MW380.53 g/mol
LogP3.47
Rot. Bonds4

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

(7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 11372427) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-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-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID11372427
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-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]1CO
InChIInChI=1S/C24H32N2O2/c1-17-5-2-3-7-21(17)22-10-12-26(15-20(22)16-27)14-18-8-9-19-6-4-11-25-24(19)23(28)13-18/h2-7,11,18,20,22-23,27-28H,8-10,12-16H2,1H3/t18-,20+,22-,23+/m1/s1
InChIKeyNJSVKCVXSOFHRQ-IYSOMAHNSA-N
XLogP3.47
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 11372427) is (7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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]1CO.
What is the InChIKey of (7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is NJSVKCVXSOFHRQ-IYSOMAHNSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-17-5-2-3-7-21(17)22-10-12-26(15-20(22)16-27)14-18-8-9-19-6-4-11-25-24(19)23(28)13-18/h2-7,11,18,20,22-23,27-28H,8-10,12-16H2,1H3/t18-,20+,22-,23+/m1/s1.
What are the key properties of (7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 380.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[[(3S,4R)-3-(hydroxymethyl)-4-(2-methylphenyl)piperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 11372427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).