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

C25H26N2O2 — CID 118719859

IUPAC1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C25H26N2O2/c1-17-15-24(26-21-7-5-4-6-8-21)23-16-20(11-14-25(23)27(17)18(2)28)19-9-12-22(29-3)13-10-19/h4-14,16-17,24,26H,15H2,1-3H3/t17-,24+/m0/s1
InChIKeyKRQNRCGKZXQJBI-BXKMTCNYSA-N
MW386.50 g/mol
LogP5.66
Rot. Bonds4

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

1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118719859) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118719859
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C25H26N2O2/c1-17-15-24(26-21-7-5-4-6-8-21)23-16-20(11-14-25(23)27(17)18(2)28)19-9-12-22(29-3)13-10-19/h4-14,16-17,24,26H,15H2,1-3H3/t17-,24+/m0/s1
InChIKeyKRQNRCGKZXQJBI-BXKMTCNYSA-N
XLogP5.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.66
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-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118719859) is 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is COc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is KRQNRCGKZXQJBI-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-17-15-24(26-21-7-5-4-6-8-21)23-16-20(11-14-25(23)27(17)18(2)28)19-9-12-22(29-3)13-10-19/h4-14,16-17,24,26H,15H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-anilino-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 5.66, 4 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-6-(4-methoxyphenyl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118719859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).