N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C27H26N2O2 — CID 5497812

IUPACN-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C27H26N2O2/c1-20-19-26(29(21(2)30)23-13-7-4-8-14-23)24-15-9-10-16-25(24)28(20)27(31)18-17-22-11-5-3-6-12-22/h3-18,20,26H,19H2,1-2H3/b18-17+/t20-,26-/m1/s1
InChIKeyRKNQSFIXDXLHEM-JHATUCIOSA-N
MW410.52 g/mol
LogP5.62
Rot. Bonds4

About N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 5497812) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
PubChem CID5497812
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC NameN-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C27H26N2O2/c1-20-19-26(29(21(2)30)23-13-7-4-8-14-23)24-15-9-10-16-25(24)28(20)27(31)18-17-22-11-5-3-6-12-22/h3-18,20,26H,19H2,1-2H3/b18-17+/t20-,26-/m1/s1
InChIKeyRKNQSFIXDXLHEM-JHATUCIOSA-N
XLogP5.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The IUPAC name of N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 5497812) is N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The canonical SMILES for N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)/C=C/c2ccccc2)c2ccccc21.
What is the InChIKey of N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The InChIKey is RKNQSFIXDXLHEM-JHATUCIOSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-20-19-26(29(21(2)30)23-13-7-4-8-14-23)24-15-9-10-16-25(24)28(20)27(31)18-17-22-11-5-3-6-12-22/h3-18,20,26H,19H2,1-2H3/b18-17+/t20-,26-/m1/s1.
What are the key properties of N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 410.52 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 5497812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).