1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone

C18H24ClN3O — CID 95127679

IUPAC1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]1C1=CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C18H24ClN3O/c1-14(23)22-10-3-2-6-17(22)16-5-4-9-21(13-16)12-15-7-8-18(19)20-11-15/h5,7-8,11,17H,2-4,6,9-10,12-13H2,1H3/t17-/m1/s1
InChIKeyGHVNIKLVWRLQHV-QGZVFWFLSA-N
MW333.86 g/mol
LogP3.27
Rot. Bonds3

About 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone

1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone (PubChem CID 95127679) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
PubChem CID95127679
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]1C1=CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C18H24ClN3O/c1-14(23)22-10-3-2-6-17(22)16-5-4-9-21(13-16)12-15-7-8-18(19)20-11-15/h5,7-8,11,17H,2-4,6,9-10,12-13H2,1H3/t17-/m1/s1
InChIKeyGHVNIKLVWRLQHV-QGZVFWFLSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 50978475
1-[(2R)-2-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 95141511
1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 50973903
1-[(2R)-2-[1-[(E)-3-phenylprop-2-enyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 95132641
(2-chloro-4-pyridinyl)-[2-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]methanone
CID 50980578
1-[(2R)-2-[2-(6-chloro-3-pyridinyl)ethyl]pyrrolidin-1-yl]ethanone
CID 95804801
N-[(1R)-1-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]ethyl]furan-2-carboxamide
CID 95207111
1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 92622788
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
CID 97198726
1-[(2S)-2-(6-chloropyrazin-2-yl)piperidin-1-yl]ethanone
CID 95804809
2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]acetamide
CID 54949208

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone (CID 95127679) is 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@@H]1C1=CCCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is GHVNIKLVWRLQHV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-14(23)22-10-3-2-6-17(22)16-5-4-9-21(13-16)12-15-7-8-18(19)20-11-15/h5,7-8,11,17H,2-4,6,9-10,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 333.86 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95127679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).