4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide

C27H37N5O3 — CID 92764981

IUPAC4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
SMILESCCCN1CCN(CCCNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1
InChIInChI=1S/C27H37N5O3/c1-2-15-30-18-20-31(21-19-30)16-8-14-28-24(33)12-7-17-32-26-23(11-6-13-29-26)35-25(27(32)34)22-9-4-3-5-10-22/h3-6,9-11,13,25H,2,7-8,12,14-21H2,1H3,(H,28,33)/t25-/m0/s1
InChIKeyWNGSAKFLEWVVSW-VWLOTQADSA-N
MW479.63 g/mol
LogP2.86
Rot. Bonds11

About 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide

4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide (PubChem CID 92764981) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide.

Molecular Properties

Compound Name4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
PubChem CID92764981
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide
SMILESCCCN1CCN(CCCNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1
InChIInChI=1S/C27H37N5O3/c1-2-15-30-18-20-31(21-19-30)16-8-14-28-24(33)12-7-17-32-26-23(11-6-13-29-26)35-25(27(32)34)22-9-4-3-5-10-22/h3-6,9-11,13,25H,2,7-8,12,14-21H2,1H3,(H,28,33)/t25-/m0/s1
InChIKeyWNGSAKFLEWVVSW-VWLOTQADSA-N
XLogP2.86
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
The IUPAC name of 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide (CID 92764981) is 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide.
What is the SMILES notation for 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
The canonical SMILES for 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide is CCCN1CCN(CCCNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1.
What is the InChIKey of 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
The InChIKey is WNGSAKFLEWVVSW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-2-15-30-18-20-31(21-19-30)16-8-14-28-24(33)12-7-17-32-26-23(11-6-13-29-26)35-25(27(32)34)22-9-4-3-5-10-22/h3-6,9-11,13,25H,2,7-8,12,14-21H2,1H3,(H,28,33)/t25-/m0/s1.
What are the key properties of 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide?
4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide has a molecular weight of 479.63 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl]-N-[3-(4-propylpiperazin-1-yl)propyl]butanamide is sourced from PubChem (CID 92764981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).