3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide

C26H27N3O4 — CID 59635713

IUPAC3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C26H27N3O4/c1-18(19-7-9-20(10-8-19)21-11-12-24(31)28-17-21)29-16-15-26(33-25(29)32,14-13-23(27)30)22-5-3-2-4-6-22/h2-12,17-18H,13-16H2,1H3,(H2,27,30)(H,28,31)/t18-,26+/m0/s1
InChIKeyJYHZBTNLTRKDMQ-HFJWLAOPSA-N
MW445.52 g/mol
LogP4.11
Rot. Bonds7

About 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide

3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide (PubChem CID 59635713) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide.

Molecular Properties

Compound Name3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide
PubChem CID59635713
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide
SMILESC[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIInChI=1S/C26H27N3O4/c1-18(19-7-9-20(10-8-19)21-11-12-24(31)28-17-21)29-16-15-26(33-25(29)32,14-13-23(27)30)22-5-3-2-4-6-22/h2-12,17-18H,13-16H2,1H3,(H2,27,30)(H,28,31)/t18-,26+/m0/s1
InChIKeyJYHZBTNLTRKDMQ-HFJWLAOPSA-N
XLogP4.11
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The IUPAC name of 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide (CID 59635713) is 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide.
What is the SMILES notation for 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The canonical SMILES for 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide is C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide?
The InChIKey is JYHZBTNLTRKDMQ-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-18(19-7-9-20(10-8-19)21-11-12-24(31)28-17-21)29-16-15-26(33-25(29)32,14-13-23(27)30)22-5-3-2-4-6-22/h2-12,17-18H,13-16H2,1H3,(H2,27,30)(H,28,31)/t18-,26+/m0/s1.
What are the key properties of 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide?
3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide has a molecular weight of 445.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanamide is sourced from PubChem (CID 59635713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).