N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide

C28H31N3O3 — CID 166627042

IUPACN-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C28H31N3O3/c32-28(30-17-21-5-2-1-3-6-21)15-24-10-7-23(18-29-24)22-8-11-26(12-9-22)33-14-4-13-31-19-27-16-25(31)20-34-27/h1-3,5-12,18,25,27H,4,13-17,19-20H2,(H,30,32)/t25-,27-/m0/s1
InChIKeyLEGZLUNFBJFYPX-BDYUSTAISA-N
MW457.57 g/mol
LogP3.85
Rot. Bonds10

About N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide

N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 166627042) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID166627042
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C28H31N3O3/c32-28(30-17-21-5-2-1-3-6-21)15-24-10-7-23(18-29-24)22-8-11-26(12-9-22)33-14-4-13-31-19-27-16-25(31)20-34-27/h1-3,5-12,18,25,27H,4,13-17,19-20H2,(H,30,32)/t25-,27-/m0/s1
InChIKeyLEGZLUNFBJFYPX-BDYUSTAISA-N
XLogP3.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide (CID 166627042) is N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide is O=C(Cc1ccc(-c2ccc(OCCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is LEGZLUNFBJFYPX-BDYUSTAISA-N. The full InChI is InChI=1S/C28H31N3O3/c32-28(30-17-21-5-2-1-3-6-21)15-24-10-7-23(18-29-24)22-8-11-26(12-9-22)33-14-4-13-31-19-27-16-25(31)20-34-27/h1-3,5-12,18,25,27H,4,13-17,19-20H2,(H,30,32)/t25-,27-/m0/s1.
What are the key properties of N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide?
N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[4-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166627042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).