(8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one

C26H33N3O3 — CID 162506794

IUPAC(8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one
SMILESCOc1cc2nc(C)ccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)CC2CCC2)o1
InChIInChI=1S/C26H33N3O3/c1-17-11-12-19-14-21(24(31-2)15-23(19)29-17)25-16-28-26(32-25)22(27)10-5-3-4-9-20(30)13-18-7-6-8-18/h11-12,14-16,18,22H,3-10,13,27H2,1-2H3/t22-/m0/s1
InChIKeyCSFDDSIZBWZGMU-QFIPXVFZSA-N
MW435.57 g/mol
LogP5.92
Rot. Bonds11

About (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one

(8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one (PubChem CID 162506794) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one.

Molecular Properties

Compound Name(8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one
PubChem CID162506794
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one
SMILESCOc1cc2nc(C)ccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)CC2CCC2)o1
InChIInChI=1S/C26H33N3O3/c1-17-11-12-19-14-21(24(31-2)15-23(19)29-17)25-16-28-26(32-25)22(27)10-5-3-4-9-20(30)13-18-7-6-8-18/h11-12,14-16,18,22H,3-10,13,27H2,1-2H3/t22-/m0/s1
InChIKeyCSFDDSIZBWZGMU-QFIPXVFZSA-N
XLogP5.92
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.92
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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Related Compounds

(9S)-9-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-9-[methyl-[(1-methylazetidin-3-yl)methyl]amino]nonan-3-one
CID 163803852
(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 163547359
7-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one;1-sulfanylazetidine-3-carboxamide
CID 153399809
1-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]but-3-enylcarbamic acid
CID 166721840
(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506722
N-[(1S)-1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 162506774
2-cyclobutyl-1-(2-methylquinolin-6-yl)ethanone
CID 103168015
3-(4-hydroxypiperidin-4-yl)-2-imino-N-[(1S)-1-[5-(7-methoxy-1-methyl-2-oxoquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]propanamide
CID 162506568
[2-[(1S)-1-[[(2S)-6-ethyl-6-azaspiro[2.5]octane-2-carbonyl]amino]-7-oxononyl]-4-(7-methoxy-2-methylquinolin-6-yl)imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 146970601
N-[1-[5-(7-methoxy-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 166721873
(7S)-7-amino-7-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
CID 146317146
7-amino-7-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
CID 146317156

Frequently Asked Questions

What is the IUPAC name of (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one?
The IUPAC name of (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one (CID 162506794) is (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one.
What is the SMILES notation for (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one?
The canonical SMILES for (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one is COc1cc2nc(C)ccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)CC2CCC2)o1.
What is the InChIKey of (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one?
The InChIKey is CSFDDSIZBWZGMU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-17-11-12-19-14-21(24(31-2)15-23(19)29-17)25-16-28-26(32-25)22(27)10-5-3-4-9-20(30)13-18-7-6-8-18/h11-12,14-16,18,22H,3-10,13,27H2,1-2H3/t22-/m0/s1.
What are the key properties of (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one?
(8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one has a molecular weight of 435.57 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-amino-1-cyclobutyl-8-[5-(7-methoxy-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]octan-2-one is sourced from PubChem (CID 162506794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).