[(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C22H33N3O — CID 125135280

IUPAC[(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESC[C@@H]1CCCCN1C[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C22H33N3O/c1-17-7-4-5-11-24(17)15-18-8-6-12-25(16-18)22(26)21-13-19-9-2-3-10-20(19)14-23-21/h2-3,9-10,17-18,21,23H,4-8,11-16H2,1H3/t17-,18+,21-/m1/s1
InChIKeyMZIWHGWGQDFPKX-LVCYWYKZSA-N
MW355.53 g/mol
LogP2.81
Rot. Bonds3

About [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

[(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 125135280) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID125135280
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name[(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESC[C@@H]1CCCCN1C[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)C1
InChIInChI=1S/C22H33N3O/c1-17-7-4-5-11-24(17)15-18-8-6-12-25(16-18)22(26)21-13-19-9-2-3-10-20(19)14-23-21/h2-3,9-10,17-18,21,23H,4-8,11-16H2,1H3/t17-,18+,21-/m1/s1
InChIKeyMZIWHGWGQDFPKX-LVCYWYKZSA-N
XLogP2.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 125135280) is [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is C[C@@H]1CCCCN1C[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3CN2)C1.
What is the InChIKey of [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is MZIWHGWGQDFPKX-LVCYWYKZSA-N. The full InChI is InChI=1S/C22H33N3O/c1-17-7-4-5-11-24(17)15-18-8-6-12-25(16-18)22(26)21-13-19-9-2-3-10-20(19)14-23-21/h2-3,9-10,17-18,21,23H,4-8,11-16H2,1H3/t17-,18+,21-/m1/s1.
What are the key properties of [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
[(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 355.53 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R)-2-methylpiperidin-1-yl]methyl]piperidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 125135280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).