1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C28H30N2O4 — CID 163085095

IUPAC1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C28H30N2O4/c1-19-16-23(29-21-10-6-5-7-11-21)22-12-8-9-13-24(22)30(19)27(31)15-14-20-17-25(32-2)28(34-4)26(18-20)33-3/h5-15,17-19,23,29H,16H2,1-4H3/t19-,23+/m1/s1
InChIKeyXJFHUTJCTVYBPI-XXBNENTESA-N
MW458.56 g/mol
LogP5.70
Rot. Bonds7

About 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 163085095) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID163085095
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc(OC)c1OC
InChIInChI=1S/C28H30N2O4/c1-19-16-23(29-21-10-6-5-7-11-21)22-12-8-9-13-24(22)30(19)27(31)15-14-20-17-25(32-2)28(34-4)26(18-20)33-3/h5-15,17-19,23,29H,16H2,1-4H3/t19-,23+/m1/s1
InChIKeyXJFHUTJCTVYBPI-XXBNENTESA-N
XLogP5.70
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 163085095) is 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc(OC)c1OC.
What is the InChIKey of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XJFHUTJCTVYBPI-XXBNENTESA-N. The full InChI is InChI=1S/C28H30N2O4/c1-19-16-23(29-21-10-6-5-7-11-21)22-12-8-9-13-24(22)30(19)27(31)15-14-20-17-25(32-2)28(34-4)26(18-20)33-3/h5-15,17-19,23,29H,16H2,1-4H3/t19-,23+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 458.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163085095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).