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

C27H29N3O3 — CID 166628096

IUPACN-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C27H29N3O3/c31-27(29-16-20-4-2-1-3-5-20)14-23-9-6-22(17-28-23)21-7-10-25(11-8-21)32-13-12-30-18-26-15-24(30)19-33-26/h1-11,17,24,26H,12-16,18-19H2,(H,29,31)/t24-,26-/m0/s1
InChIKeyNZCXSLBUYJZKEK-AHWVRZQESA-N
MW443.55 g/mol
LogP3.46
Rot. Bonds9

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

N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (PubChem CID 166628096) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
PubChem CID166628096
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C27H29N3O3/c31-27(29-16-20-4-2-1-3-5-20)14-23-9-6-22(17-28-23)21-7-10-25(11-8-21)32-13-12-30-18-26-15-24(30)19-33-26/h1-11,17,24,26H,12-16,18-19H2,(H,29,31)/t24-,26-/m0/s1
InChIKeyNZCXSLBUYJZKEK-AHWVRZQESA-N
XLogP3.46
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide (CID 166628096) is N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is O=C(Cc1ccc(-c2ccc(OCCN3C[C@@H]4C[C@H]3CO4)cc2)cn1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
The InChIKey is NZCXSLBUYJZKEK-AHWVRZQESA-N. The full InChI is InChI=1S/C27H29N3O3/c31-27(29-16-20-4-2-1-3-5-20)14-23-9-6-22(17-28-23)21-7-10-25(11-8-21)32-13-12-30-18-26-15-24(30)19-33-26/h1-11,17,24,26H,12-16,18-19H2,(H,29,31)/t24-,26-/m0/s1.
What are the key properties of N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide?
N-benzyl-2-[5-[4-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide has a molecular weight of 443.55 g/mol, XLogP of 3.46, 9 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-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethoxy]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166628096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).