(3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol

C17H25BrN4O — CID 118263707

IUPAC(3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol
SMILES[H]/N=C/c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C17H25BrN4O/c18-13-8-12(9-19)17(20-10-13)22-7-6-15(16(23)11-22)21-14-4-2-1-3-5-14/h8-10,14-16,19,21,23H,1-7,11H2/b19-9+/t15-,16-/m1/s1
InChIKeyDZKFNFHFNMHJGJ-SZAWMUEFSA-N
MW381.32 g/mol
LogP2.70
Rot. Bonds4

About (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol

(3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol (PubChem CID 118263707) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol
PubChem CID118263707
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC Name(3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol
SMILES[H]/N=C/c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C17H25BrN4O/c18-13-8-12(9-19)17(20-10-13)22-7-6-15(16(23)11-22)21-14-4-2-1-3-5-14/h8-10,14-16,19,21,23H,1-7,11H2/b19-9+/t15-,16-/m1/s1
InChIKeyDZKFNFHFNMHJGJ-SZAWMUEFSA-N
XLogP2.70
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol (CID 118263707) is (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol is [H]/N=C/c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
The InChIKey is DZKFNFHFNMHJGJ-SZAWMUEFSA-N. The full InChI is InChI=1S/C17H25BrN4O/c18-13-8-12(9-19)17(20-10-13)22-7-6-15(16(23)11-22)21-14-4-2-1-3-5-14/h8-10,14-16,19,21,23H,1-7,11H2/b19-9+/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
(3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol has a molecular weight of 381.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-bromo-3-methanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol is sourced from PubChem (CID 118263707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).