(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide

C27H33N3O2 — CID 53346491

IUPAC(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1
InChIInChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1
InChIKeyQMSHBBGXSXAGOO-XMSQKQJNSA-N
MW431.58 g/mol
LogP5.04
Rot. Bonds5

About (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide

(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide (PubChem CID 53346491) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide
PubChem CID53346491
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1
InChIInChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1
InChIKeyQMSHBBGXSXAGOO-XMSQKQJNSA-N
XLogP5.04
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide?
The IUPAC name of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide (CID 53346491) is (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide is Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1.
What is the InChIKey of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide?
The InChIKey is QMSHBBGXSXAGOO-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1.
What are the key properties of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide?
(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide has a molecular weight of 431.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 53346491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).