1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C23H23Cl2N5O3 — CID 172611198

IUPAC1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CCC(c5ccnc(Cl)c5Cl)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H23Cl2N5O3/c24-20-17(3-7-26-21(20)25)15-4-8-28(9-5-15)12-14-1-2-18-16(11-14)13-30(22(18)32)29-10-6-19(31)27-23(29)33/h1-3,7,11,15H,4-6,8-10,12-13H2,(H,27,31,33)
InChIKeyKNUWXSLQDTVYJR-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.58
Rot. Bonds4

About 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611198) has the molecular formula C23H23Cl2N5O3 and a molecular weight of 488.38 g/mol. Its IUPAC name is 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
PubChem CID172611198
Molecular FormulaC23H23Cl2N5O3
Molecular Weight488.38 g/mol
Exact Mass487.12
IUPAC Name1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3cc(CN4CCC(c5ccnc(Cl)c5Cl)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H23Cl2N5O3/c24-20-17(3-7-26-21(20)25)15-4-8-28(9-5-15)12-14-1-2-18-16(11-14)13-30(22(18)32)29-10-6-19(31)27-23(29)33/h1-3,7,11,15H,4-6,8-10,12-13H2,(H,27,31,33)
InChIKeyKNUWXSLQDTVYJR-UHFFFAOYSA-N
XLogP3.58
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.58
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

1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610954
1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611128
1-[3-oxo-6-[[4-(N-phenylanilino)piperidin-1-yl]methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611039
1-[6-[[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610943
1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611416
1-[6-[[4-(3-fluoro-4-iodo-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611100
1-[6-[(4-benzhydrylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611203
1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
1-[6-[[4-(2,6-difluorophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610918
1-[3-oxo-6-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611221
1-[6-[[3-(5-fluorobenzimidazol-1-yl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610974
1-[6-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172610784

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611198) is 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCC(c5ccnc(Cl)c5Cl)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is KNUWXSLQDTVYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O3/c24-20-17(3-7-26-21(20)25)15-4-8-28(9-5-15)12-14-1-2-18-16(11-14)13-30(22(18)32)29-10-6-19(31)27-23(29)33/h1-3,7,11,15H,4-6,8-10,12-13H2,(H,27,31,33).
What are the key properties of 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 488.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(2,3-dichloro-4-pyridinyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).