[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone

C22H36ClN5O — CID 142324989

IUPAC[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
SMILESCC(C)NC1CN(C(=O)c2ccc(N3CCC(CCCN(C)C)CC3)nc2Cl)C1
InChIInChI=1S/C22H36ClN5O/c1-16(2)24-18-14-28(15-18)22(29)19-7-8-20(25-21(19)23)27-12-9-17(10-13-27)6-5-11-26(3)4/h7-8,16-18,24H,5-6,9-15H2,1-4H3
InChIKeyWUPTZZNSFITIAJ-UHFFFAOYSA-N
MW422.02 g/mol
LogP3.12
Rot. Bonds8

About [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone

[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone (PubChem CID 142324989) has the molecular formula C22H36ClN5O and a molecular weight of 422.02 g/mol. Its IUPAC name is [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
PubChem CID142324989
Molecular FormulaC22H36ClN5O
Molecular Weight422.02 g/mol
Exact Mass421.26
IUPAC Name[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone
SMILESCC(C)NC1CN(C(=O)c2ccc(N3CCC(CCCN(C)C)CC3)nc2Cl)C1
InChIInChI=1S/C22H36ClN5O/c1-16(2)24-18-14-28(15-18)22(29)19-7-8-20(25-21(19)23)27-12-9-17(10-13-27)6-5-11-26(3)4/h7-8,16-18,24H,5-6,9-15H2,1-4H3
InChIKeyWUPTZZNSFITIAJ-UHFFFAOYSA-N
XLogP3.12
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[4-(3-hydroxypropyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide;ethane
CID 142321263
2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 134437562
6-[4-[3-[(2-amino-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-2-chloro-N,N-dimethylpyridine-3-carboxamide;fluoroform
CID 142321325
2-chloro-N,N-dimethyl-6-[4-[3-[methyl-[2-(trifluoromethyl)oxolane-2-carbonyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 146316190
2-chloro-N,N-dimethyl-6-[4-[3-[(1-phenylcyclopentanecarbonyl)amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 134437536
2-chloro-6-[4-[3-[[(2R)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 134439277
2-chloro-6-[4-[[1-[2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N-methylpyridine-3-carboxamide
CID 129197470
2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 146316172
1,1-dibutyl-3-[(3R)-1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 11486254
1,1-dibutyl-3-[1-(2-chloro-6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]urea
CID 72980192
2-chloro-N,N-dimethyl-6-[4-[3-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 142321357
2-chloro-N,N-dimethyl-6-[4-[3-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]propyl]piperidin-1-yl]pyridine-3-carboxamide
CID 134437316

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
The IUPAC name of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone (CID 142324989) is [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone.
What is the SMILES notation for [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
The canonical SMILES for [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone is CC(C)NC1CN(C(=O)c2ccc(N3CCC(CCCN(C)C)CC3)nc2Cl)C1.
What is the InChIKey of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
The InChIKey is WUPTZZNSFITIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O/c1-16(2)24-18-14-28(15-18)22(29)19-7-8-20(25-21(19)23)27-12-9-17(10-13-27)6-5-11-26(3)4/h7-8,16-18,24H,5-6,9-15H2,1-4H3.
What are the key properties of [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone?
[2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone has a molecular weight of 422.02 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[4-[3-(dimethylamino)propyl]piperidin-1-yl]-3-pyridinyl]-[3-(propan-2-ylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 142324989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).