(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

C15H21Cl2N3O — CID 77087582

IUPAC(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@@H]1N1CCCCC1
InChIInChI=1S/C15H21Cl2N3O/c16-12-6-18-7-13(17)11(12)8-19-9-14(15(21)10-19)20-4-2-1-3-5-20/h6-7,14-15,21H,1-5,8-10H2/t14-,15-/m0/s1
InChIKeyCLQWUNLFIRTAAJ-GJZGRUSLSA-N
MW330.26 g/mol
LogP2.42
Rot. Bonds3

About (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol (PubChem CID 77087582) has the molecular formula C15H21Cl2N3O and a molecular weight of 330.26 g/mol. Its IUPAC name is (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
PubChem CID77087582
Molecular FormulaC15H21Cl2N3O
Molecular Weight330.26 g/mol
Exact Mass329.11
IUPAC Name(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
SMILESO[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@@H]1N1CCCCC1
InChIInChI=1S/C15H21Cl2N3O/c16-12-6-18-7-13(17)11(12)8-19-9-14(15(21)10-19)20-4-2-1-3-5-20/h6-7,14-15,21H,1-5,8-10H2/t14-,15-/m0/s1
InChIKeyCLQWUNLFIRTAAJ-GJZGRUSLSA-N
XLogP2.42
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol (CID 77087582) is (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol is O[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@@H]1N1CCCCC1.
What is the InChIKey of (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
The InChIKey is CLQWUNLFIRTAAJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H21Cl2N3O/c16-12-6-18-7-13(17)11(12)8-19-9-14(15(21)10-19)20-4-2-1-3-5-20/h6-7,14-15,21H,1-5,8-10H2/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol has a molecular weight of 330.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 77087582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).