azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone

C26H33Cl2N5O — CID 53322511

IUPACazetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone
SMILESC[C@H]1CN(c2ncc(C(=O)N3CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33Cl2N5O/c1-19-17-32(25-24(28)15-21(16-29-25)26(34)31-9-2-10-31)13-14-33(19)23-7-11-30(12-8-23)18-20-3-5-22(27)6-4-20/h3-6,15-16,19,23H,2,7-14,17-18H2,1H3/t19-/m0/s1
InChIKeyUZQBZHABMBQUAM-IBGZPJMESA-N
MW502.49 g/mol
LogP4.41
Rot. Bonds5

About azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone

azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone (PubChem CID 53322511) has the molecular formula C26H33Cl2N5O and a molecular weight of 502.49 g/mol. Its IUPAC name is azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone
PubChem CID53322511
Molecular FormulaC26H33Cl2N5O
Molecular Weight502.49 g/mol
Exact Mass501.21
IUPAC Nameazetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone
SMILESC[C@H]1CN(c2ncc(C(=O)N3CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33Cl2N5O/c1-19-17-32(25-24(28)15-21(16-29-25)26(34)31-9-2-10-31)13-14-33(19)23-7-11-30(12-8-23)18-20-3-5-22(27)6-4-20/h3-6,15-16,19,23H,2,7-14,17-18H2,1H3/t19-/m0/s1
InChIKeyUZQBZHABMBQUAM-IBGZPJMESA-N
XLogP4.41
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone with MolForge

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Related Compounds

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen
CID 159148188
5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 59427740
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;molecular hydrogen
CID 161221227
5-chloro-6-[(3S)-4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
CID 59427517
5-chloro-6-[(3S)-4-[1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;molecular hydrogen
CID 158222801
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-[3-methyl-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide;molecular hydrogen
CID 159550892
5-chloro-6-[(3S)-4-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide;molecular hydrogen
CID 161381610
5-chloro-6-[(3S)-4-[1-[(1R)-1-(4-chlorophenyl)ethyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
CID 59427488
5-chloro-6-[(3S)-4-[1-(4-chlorobenzenecarboximidoyl)piperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide;molecular hydrogen
CID 159683562
5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)propyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide;molecular hydrogen
CID 158375694
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-cyclohexylpyridine-3-carboxamide;molecular hydrogen
CID 158191635
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]-3-methylpiperidin-4-yl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
CID 53319880

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone?
The IUPAC name of azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone (CID 53322511) is azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone.
What is the SMILES notation for azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone?
The canonical SMILES for azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone is C[C@H]1CN(c2ncc(C(=O)N3CCC3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone?
The InChIKey is UZQBZHABMBQUAM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33Cl2N5O/c1-19-17-32(25-24(28)15-21(16-29-25)26(34)31-9-2-10-31)13-14-33(19)23-7-11-30(12-8-23)18-20-3-5-22(27)6-4-20/h3-6,15-16,19,23H,2,7-14,17-18H2,1H3/t19-/m0/s1.
What are the key properties of azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone?
azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone has a molecular weight of 502.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 53322511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).