N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide

C25H29N5O4 — CID 58170382

IUPACN-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
SMILESCc1ccc(OC2CCN(C(=O)[C@@H](NC(=O)c3nc4ccccc4[nH]c3=O)C(C)C)CC2)nc1
InChIInChI=1S/C25H29N5O4/c1-15(2)21(29-24(32)22-23(31)28-19-7-5-4-6-18(19)27-22)25(33)30-12-10-17(11-13-30)34-20-9-8-16(3)14-26-20/h4-9,14-15,17,21H,10-13H2,1-3H3,(H,28,31)(H,29,32)/t21-/m0/s1
InChIKeyWLGILUFDJAYDBR-NRFANRHFSA-N
MW463.54 g/mol
LogP2.45
Rot. Bonds6

About N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide

N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide (PubChem CID 58170382) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
PubChem CID58170382
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
SMILESCc1ccc(OC2CCN(C(=O)[C@@H](NC(=O)c3nc4ccccc4[nH]c3=O)C(C)C)CC2)nc1
InChIInChI=1S/C25H29N5O4/c1-15(2)21(29-24(32)22-23(31)28-19-7-5-4-6-18(19)27-22)25(33)30-12-10-17(11-13-30)34-20-9-8-16(3)14-26-20/h4-9,14-15,17,21H,10-13H2,1-3H3,(H,28,31)(H,29,32)/t21-/m0/s1
InChIKeyWLGILUFDJAYDBR-NRFANRHFSA-N
XLogP2.45
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide (CID 58170382) is N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide is Cc1ccc(OC2CCN(C(=O)[C@@H](NC(=O)c3nc4ccccc4[nH]c3=O)C(C)C)CC2)nc1.
What is the InChIKey of N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide?
The InChIKey is WLGILUFDJAYDBR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-15(2)21(29-24(32)22-23(31)28-19-7-5-4-6-18(19)27-22)25(33)30-12-10-17(11-13-30)34-20-9-8-16(3)14-26-20/h4-9,14-15,17,21H,10-13H2,1-3H3,(H,28,31)(H,29,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide?
N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide is sourced from PubChem (CID 58170382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).