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

C18H27BrN4O — CID 118263692

IUPAC(3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol
SMILES[H]/N=C(\C)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C18H27BrN4O/c1-12(20)15-9-13(19)10-21-18(15)23-8-7-16(17(24)11-23)22-14-5-3-2-4-6-14/h9-10,14,16-17,20,22,24H,2-8,11H2,1H3/b20-12+/t16-,17-/m1/s1
InChIKeyDSTNTGACLBPWOV-MHENUPEQSA-N
MW395.35 g/mol
LogP3.09
Rot. Bonds4

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

(3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol (PubChem CID 118263692) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol
PubChem CID118263692
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC Name(3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol
SMILES[H]/N=C(\C)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1
InChIInChI=1S/C18H27BrN4O/c1-12(20)15-9-13(19)10-21-18(15)23-8-7-16(17(24)11-23)22-14-5-3-2-4-6-14/h9-10,14,16-17,20,22,24H,2-8,11H2,1H3/b20-12+/t16-,17-/m1/s1
InChIKeyDSTNTGACLBPWOV-MHENUPEQSA-N
XLogP3.09
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 53.09
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-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol (CID 118263692) is (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol is [H]/N=C(\C)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
The InChIKey is DSTNTGACLBPWOV-MHENUPEQSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-12(20)15-9-13(19)10-21-18(15)23-8-7-16(17(24)11-23)22-14-5-3-2-4-6-14/h9-10,14,16-17,20,22,24H,2-8,11H2,1H3/b20-12+/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol?
(3R,4R)-1-(5-bromo-3-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol has a molecular weight of 395.35 g/mol, XLogP of 3.09, 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-ethanimidoyl-2-pyridinyl)-4-(cyclohexylamino)piperidin-3-ol is sourced from PubChem (CID 118263692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).