2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide

C28H38N4O4 — CID 73054299

IUPAC2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIInChI=1S/C28H38N4O4/c1-7-20(33)14-9-8-10-16-23(31-27(34)28(2,3)32(4)5)26-29-18-24(36-26)21-17-19-13-11-12-15-22(19)30-25(21)35-6/h11-13,15,17-18,23H,7-10,14,16H2,1-6H3,(H,31,34)/t23-/m0/s1
InChIKeyAOFDLXVBRYIAGS-QHCPKHFHSA-N
MW494.64 g/mol
LogP5.33
Rot. Bonds13

About 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide

2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide (PubChem CID 73054299) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide
PubChem CID73054299
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Name2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIInChI=1S/C28H38N4O4/c1-7-20(33)14-9-8-10-16-23(31-27(34)28(2,3)32(4)5)26-29-18-24(36-26)21-17-19-13-11-12-15-22(19)30-25(21)35-6/h11-13,15,17-18,23H,7-10,14,16H2,1-6H3,(H,31,34)/t23-/m0/s1
InChIKeyAOFDLXVBRYIAGS-QHCPKHFHSA-N
XLogP5.33
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide?
The IUPAC name of 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide (CID 73054299) is 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide?
The canonical SMILES for 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide is CCC(=O)CCCCC[C@H](NC(=O)C(C)(C)N(C)C)c1ncc(-c2cc3ccccc3nc2OC)o1.
What is the InChIKey of 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide?
The InChIKey is AOFDLXVBRYIAGS-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-7-20(33)14-9-8-10-16-23(31-27(34)28(2,3)32(4)5)26-29-18-24(36-26)21-17-19-13-11-12-15-22(19)30-25(21)35-6/h11-13,15,17-18,23H,7-10,14,16H2,1-6H3,(H,31,34)/t23-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide?
2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide has a molecular weight of 494.64 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-methylpropanamide is sourced from PubChem (CID 73054299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).