1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol

C13H19ClIN3O — CID 167427093

IUPAC1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H19ClIN3O/c1-17(2)9-13(19)3-5-18(6-4-13)11-7-12(14)16-8-10(11)15/h7-8,19H,3-6,9H2,1-2H3
InChIKeyAPBMHFOSRGKORH-UHFFFAOYSA-N
MW395.67 g/mol
LogP2.23
Rot. Bonds3

About 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol

1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol (PubChem CID 167427093) has the molecular formula C13H19ClIN3O and a molecular weight of 395.67 g/mol. Its IUPAC name is 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol
PubChem CID167427093
Molecular FormulaC13H19ClIN3O
Molecular Weight395.67 g/mol
Exact Mass395.03
IUPAC Name1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol
SMILESCN(C)CC1(O)CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H19ClIN3O/c1-17(2)9-13(19)3-5-18(6-4-13)11-7-12(14)16-8-10(11)15/h7-8,19H,3-6,9H2,1-2H3
InChIKeyAPBMHFOSRGKORH-UHFFFAOYSA-N
XLogP2.23
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol?
The IUPAC name of 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol (CID 167427093) is 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol.
What is the SMILES notation for 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol?
The canonical SMILES for 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol is CN(C)CC1(O)CCN(c2cc(Cl)ncc2I)CC1.
What is the InChIKey of 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol?
The InChIKey is APBMHFOSRGKORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClIN3O/c1-17(2)9-13(19)3-5-18(6-4-13)11-7-12(14)16-8-10(11)15/h7-8,19H,3-6,9H2,1-2H3.
What are the key properties of 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol?
1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol has a molecular weight of 395.67 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-iodo-4-pyridinyl)-4-[(dimethylamino)methyl]piperidin-4-ol is sourced from PubChem (CID 167427093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).