1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C30H35N3O — CID 118719862

IUPAC1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(CN4CCCCC4)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C30H35N3O/c1-22-18-29(31-27-12-5-3-6-13-27)28-20-26(14-15-30(28)33(22)23(2)34)25-11-9-10-24(19-25)21-32-16-7-4-8-17-32/h3,5-6,9-15,19-20,22,29,31H,4,7-8,16-18,21H2,1-2H3/t22-,29+/m0/s1
InChIKeyVKGQTQLKCFTHGK-PZGXJGMVSA-N
MW453.63 g/mol
LogP6.64
Rot. Bonds5

About 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118719862) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118719862
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cccc(CN4CCCCC4)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C30H35N3O/c1-22-18-29(31-27-12-5-3-6-13-27)28-20-26(14-15-30(28)33(22)23(2)34)25-11-9-10-24(19-25)21-32-16-7-4-8-17-32/h3,5-6,9-15,19-20,22,29,31H,4,7-8,16-18,21H2,1-2H3/t22-,29+/m0/s1
InChIKeyVKGQTQLKCFTHGK-PZGXJGMVSA-N
XLogP6.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118719862) is 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cccc(CN4CCCCC4)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is VKGQTQLKCFTHGK-PZGXJGMVSA-N. The full InChI is InChI=1S/C30H35N3O/c1-22-18-29(31-27-12-5-3-6-13-27)28-20-26(14-15-30(28)33(22)23(2)34)25-11-9-10-24(19-25)21-32-16-7-4-8-17-32/h3,5-6,9-15,19-20,22,29,31H,4,7-8,16-18,21H2,1-2H3/t22-,29+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 453.63 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118719862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).