(E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol

C29H45N3O2 — CID 131635620

IUPAC(E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COCc1cccc(-c2ccccn2)n1
InChIInChI=1S/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/m0/s1
InChIKeyYAHKEYSOXIOPGY-QOFCPZNDSA-N
MW467.70 g/mol
LogP6.61
Rot. Bonds19

About (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol

(E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol (PubChem CID 131635620) has the molecular formula C29H45N3O2 and a molecular weight of 467.70 g/mol. Its IUPAC name is (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol.

Molecular Properties

Compound Name(E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol
PubChem CID131635620
Molecular FormulaC29H45N3O2
Molecular Weight467.70 g/mol
Exact Mass467.35
IUPAC Name(E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COCc1cccc(-c2ccccn2)n1
InChIInChI=1S/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/m0/s1
InChIKeyYAHKEYSOXIOPGY-QOFCPZNDSA-N
XLogP6.61
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol?
The IUPAC name of (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol (CID 131635620) is (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol.
What is the SMILES notation for (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol?
The canonical SMILES for (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COCc1cccc(-c2ccccn2)n1.
What is the InChIKey of (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol?
The InChIKey is YAHKEYSOXIOPGY-QOFCPZNDSA-N. The full InChI is InChI=1S/C29H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(33)26(30)24-34-23-25-18-17-20-28(32-25)27-19-15-16-22-31-27/h14-22,26,29,33H,2-13,23-24,30H2,1H3/b21-14+/t26-,29+/m0/s1.
What are the key properties of (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol?
(E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol has a molecular weight of 467.70 g/mol, XLogP of 6.61, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-amino-1-[(6-pyridin-2-yl-2-pyridinyl)methoxy]octadec-4-en-3-ol is sourced from PubChem (CID 131635620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).