N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide

C26H32N4O4 — CID 90036660

IUPACN-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@@H](c1ncc(-c2cc3ccccc3[nH]c2=O)o1)N(C)C(=O)C1CNC1
InChIInChI=1S/C26H32N4O4/c1-3-19(31)10-5-4-6-12-22(30(2)26(33)18-14-27-15-18)25-28-16-23(34-25)20-13-17-9-7-8-11-21(17)29-24(20)32/h7-9,11,13,16,18,22,27H,3-6,10,12,14-15H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyTUARYWSIAXUPKY-QFIPXVFZSA-N
MW464.57 g/mol
LogP3.83
Rot. Bonds11

About N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide

N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide (PubChem CID 90036660) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide
PubChem CID90036660
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide
SMILESCCC(=O)CCCCC[C@@H](c1ncc(-c2cc3ccccc3[nH]c2=O)o1)N(C)C(=O)C1CNC1
InChIInChI=1S/C26H32N4O4/c1-3-19(31)10-5-4-6-12-22(30(2)26(33)18-14-27-15-18)25-28-16-23(34-25)20-13-17-9-7-8-11-21(17)29-24(20)32/h7-9,11,13,16,18,22,27H,3-6,10,12,14-15H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyTUARYWSIAXUPKY-QFIPXVFZSA-N
XLogP3.83
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide (CID 90036660) is N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide is CCC(=O)CCCCC[C@@H](c1ncc(-c2cc3ccccc3[nH]c2=O)o1)N(C)C(=O)C1CNC1.
What is the InChIKey of N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide?
The InChIKey is TUARYWSIAXUPKY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-3-19(31)10-5-4-6-12-22(30(2)26(33)18-14-27-15-18)25-28-16-23(34-25)20-13-17-9-7-8-11-21(17)29-24(20)32/h7-9,11,13,16,18,22,27H,3-6,10,12,14-15H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide?
N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-7-oxo-1-[5-(2-oxo-1H-quinolin-3-yl)-1,3-oxazol-2-yl]nonyl]azetidine-3-carboxamide is sourced from PubChem (CID 90036660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).