N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide

C29H29N5O4 — CID 58485366

IUPACN'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
SMILESCC(=O)NNC(=O)CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(C#N)cn3)cc2)C(=O)O1
InChIInChI=1S/C29H29N5O4/c1-20(23-9-11-24(12-10-23)26-13-8-22(18-30)19-31-26)34-17-16-29(38-28(34)37,25-6-4-3-5-7-25)15-14-27(36)33-32-21(2)35/h3-13,19-20H,14-17H2,1-2H3,(H,32,35)(H,33,36)/t20-,29+/m0/s1
InChIKeyYQVHHGPYKYDKMM-AFJIDDCJSA-N
MW511.58 g/mol
LogP4.37
Rot. Bonds7

About N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide

N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide (PubChem CID 58485366) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide.

Molecular Properties

Compound NameN'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
PubChem CID58485366
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC NameN'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
SMILESCC(=O)NNC(=O)CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(C#N)cn3)cc2)C(=O)O1
InChIInChI=1S/C29H29N5O4/c1-20(23-9-11-24(12-10-23)26-13-8-22(18-30)19-31-26)34-17-16-29(38-28(34)37,25-6-4-3-5-7-25)15-14-27(36)33-32-21(2)35/h3-13,19-20H,14-17H2,1-2H3,(H,32,35)(H,33,36)/t20-,29+/m0/s1
InChIKeyYQVHHGPYKYDKMM-AFJIDDCJSA-N
XLogP4.37
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
The IUPAC name of N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide (CID 58485366) is N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide.
What is the SMILES notation for N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
The canonical SMILES for N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide is CC(=O)NNC(=O)CC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(C#N)cn3)cc2)C(=O)O1.
What is the InChIKey of N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
The InChIKey is YQVHHGPYKYDKMM-AFJIDDCJSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-20(23-9-11-24(12-10-23)26-13-8-22(18-30)19-31-26)34-17-16-29(38-28(34)37,25-6-4-3-5-7-25)15-14-27(36)33-32-21(2)35/h3-13,19-20H,14-17H2,1-2H3,(H,32,35)(H,33,36)/t20-,29+/m0/s1.
What are the key properties of N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide has a molecular weight of 511.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-3-[(6R)-3-[(1S)-1-[4-(5-cyano-2-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide is sourced from PubChem (CID 58485366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).