1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one

C19H29ClN4O — CID 97198726

IUPAC1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
SMILESCN1CCCC[C@@H]1CCC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C19H29ClN4O/c1-22-9-3-2-4-17(22)6-8-19(25)24-12-10-23(11-13-24)15-16-5-7-18(20)21-14-16/h5,7,14,17H,2-4,6,8-13,15H2,1H3/t17-/m1/s1
InChIKeyMNAPATNOJRMKAS-QGZVFWFLSA-N
MW364.92 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one

1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one (PubChem CID 97198726) has the molecular formula C19H29ClN4O and a molecular weight of 364.92 g/mol. Its IUPAC name is 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
PubChem CID97198726
Molecular FormulaC19H29ClN4O
Molecular Weight364.92 g/mol
Exact Mass364.20
IUPAC Name1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one
SMILESCN1CCCC[C@@H]1CCC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C19H29ClN4O/c1-22-9-3-2-4-17(22)6-8-19(25)24-12-10-23(11-13-24)15-16-5-7-18(20)21-14-16/h5,7,14,17H,2-4,6,8-13,15H2,1H3/t17-/m1/s1
InChIKeyMNAPATNOJRMKAS-QGZVFWFLSA-N
XLogP2.64
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
CID 136542621
(3S)-3-[4-[(6-chloro-3-pyridinyl)methyl]piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 97201196
1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97197113
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 70761083
1-[(4-methoxyphenyl)methyl]-4-[3-[(2R)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97210382
3-(1-methylpiperidin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 110849364
4-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]benzamide
CID 34429507
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 115683653
2-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]acetamide
CID 54949208
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 95127679

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
The IUPAC name of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one (CID 97198726) is 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
The canonical SMILES for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one is CN1CCCC[C@@H]1CCC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
The InChIKey is MNAPATNOJRMKAS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29ClN4O/c1-22-9-3-2-4-17(22)6-8-19(25)24-12-10-23(11-13-24)15-16-5-7-18(20)21-14-16/h5,7,14,17H,2-4,6,8-13,15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one?
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one has a molecular weight of 364.92 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-[(2R)-1-methylpiperidin-2-yl]propan-1-one is sourced from PubChem (CID 97198726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).