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

C27H33N3O2 — CID 140603235

IUPAC(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NC3C[C@@H](C)O[C@H](C)C3)cc2c1
InChIInChI=1S/C27H33N3O2/c1-16-7-5-6-8-24(16)20-9-10-25-21(14-20)15-22(26(28)30-25)11-17(2)27(31)29-23-12-18(3)32-19(4)13-23/h5-10,14-15,17-19,23H,11-13H2,1-4H3,(H2,28,30)(H,29,31)/t17-,18-,19-/m1/s1
InChIKeyKHTQQSMREFVPMW-GUDVDZBRSA-N
MW431.58 g/mol
LogP5.04
Rot. Bonds5

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

(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide (PubChem CID 140603235) 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-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide
PubChem CID140603235
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide
SMILESCc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NC3C[C@@H](C)O[C@H](C)C3)cc2c1
InChIInChI=1S/C27H33N3O2/c1-16-7-5-6-8-24(16)20-9-10-25-21(14-20)15-22(26(28)30-25)11-17(2)27(31)29-23-12-18(3)32-19(4)13-23/h5-10,14-15,17-19,23H,11-13H2,1-4H3,(H2,28,30)(H,29,31)/t17-,18-,19-/m1/s1
InChIKeyKHTQQSMREFVPMW-GUDVDZBRSA-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-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide?
The IUPAC name of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide (CID 140603235) is (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide?
The canonical SMILES for (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide is Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NC3C[C@@H](C)O[C@H](C)C3)cc2c1.
What is the InChIKey of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide?
The InChIKey is KHTQQSMREFVPMW-GUDVDZBRSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-16-7-5-6-8-24(16)20-9-10-25-21(14-20)15-22(26(28)30-25)11-17(2)27(31)29-23-12-18(3)32-19(4)13-23/h5-10,14-15,17-19,23H,11-13H2,1-4H3,(H2,28,30)(H,29,31)/t17-,18-,19-/m1/s1.
What are the key properties of (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide?
(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(2R,6R)-2,6-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-[(2R,6R)-2,6-dimethyloxan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 140603235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).