1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

C25H26N6O4 — CID 25008765

IUPAC1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1
InChIInChI=1S/C25H26N6O4/c26-12-16-1-2-17-3-6-24(34)31(20(17)11-16)10-9-30-8-7-19(21(32)14-30)27-13-18-4-5-22-25(28-18)29-23(33)15-35-22/h1-6,11,19,21,27,32H,7-10,13-15H2,(H,28,29,33)/t19-,21+/m0/s1
InChIKeyVECMGBHRDUHGHR-PZJWPPBQSA-N
MW474.52 g/mol
LogP0.82
Rot. Bonds6

About 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 25008765) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
PubChem CID25008765
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1
InChIInChI=1S/C25H26N6O4/c26-12-16-1-2-17-3-6-24(34)31(20(17)11-16)10-9-30-8-7-19(21(32)14-30)27-13-18-4-5-22-25(28-18)29-23(33)15-35-22/h1-6,11,19,21,27,32H,7-10,13-15H2,(H,28,29,33)/t19-,21+/m0/s1
InChIKeyVECMGBHRDUHGHR-PZJWPPBQSA-N
XLogP0.82
TPSA132.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (CID 25008765) is 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1.
What is the InChIKey of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is VECMGBHRDUHGHR-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H26N6O4/c26-12-16-1-2-17-3-6-24(34)31(20(17)11-16)10-9-30-8-7-19(21(32)14-30)27-13-18-4-5-22-25(28-18)29-23(33)15-35-22/h1-6,11,19,21,27,32H,7-10,13-15H2,(H,28,29,33)/t19-,21+/m0/s1.
What are the key properties of 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 474.52 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-3-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 25008765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).