[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone

C26H28N2O2 — CID 993949

IUPAC[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)cc1
InChIInChI=1S/C26H28N2O2/c1-17-5-10-21(11-6-17)27-24-16-19(3)28(25-14-7-18(2)15-23(24)25)26(29)20-8-12-22(30-4)13-9-20/h5-15,19,24,27H,16H2,1-4H3/t19-,24+/m1/s1
InChIKeyDDXMTFWTSYUWID-DVECYGJZSA-N
MW400.52 g/mol
LogP5.90
Rot. Bonds4

About [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone

[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 993949) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID993949
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)cc1
InChIInChI=1S/C26H28N2O2/c1-17-5-10-21(11-6-17)27-24-16-19(3)28(25-14-7-18(2)15-23(24)25)26(29)20-8-12-22(30-4)13-9-20/h5-15,19,24,27H,16H2,1-4H3/t19-,24+/m1/s1
InChIKeyDDXMTFWTSYUWID-DVECYGJZSA-N
XLogP5.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone (CID 993949) is [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)cc1.
What is the InChIKey of [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is DDXMTFWTSYUWID-DVECYGJZSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-17-5-10-21(11-6-17)27-24-16-19(3)28(25-14-7-18(2)15-23(24)25)26(29)20-8-12-22(30-4)13-9-20/h5-15,19,24,27H,16H2,1-4H3/t19-,24+/m1/s1.
What are the key properties of [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 400.52 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 993949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).