N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide

C20H27N5O2 — CID 143006324

IUPACN-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide
SMILESCc1nc2ccccc2nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(C)C1
InChIInChI=1S/C20H27N5O2/c1-13-11-25(12-13)20(27)15(21)7-5-6-10-22-19(26)18-14(2)23-16-8-3-4-9-17(16)24-18/h3-4,8-9,13,15H,5-7,10-12,21H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyXWKOBUDZGCRRCR-HNNXBMFYSA-N
MW369.47 g/mol
LogP1.64
Rot. Bonds7

About N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide

N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide (PubChem CID 143006324) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide
PubChem CID143006324
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide
SMILESCc1nc2ccccc2nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(C)C1
InChIInChI=1S/C20H27N5O2/c1-13-11-25(12-13)20(27)15(21)7-5-6-10-22-19(26)18-14(2)23-16-8-3-4-9-17(16)24-18/h3-4,8-9,13,15H,5-7,10-12,21H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyXWKOBUDZGCRRCR-HNNXBMFYSA-N
XLogP1.64
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide (CID 143006324) is N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide is Cc1nc2ccccc2nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(C)C1.
What is the InChIKey of N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide?
The InChIKey is XWKOBUDZGCRRCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-13-11-25(12-13)20(27)15(21)7-5-6-10-22-19(26)18-14(2)23-16-8-3-4-9-17(16)24-18/h3-4,8-9,13,15H,5-7,10-12,21H2,1-2H3,(H,22,26)/t15-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide?
N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide is sourced from PubChem (CID 143006324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).