ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate

C23H32N2O3 — CID 153348087

IUPACethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate
SMILESCCOC(=O)C=C1CCC(N[C@@H]2C[C@H](C)N(C(=O)CC)c3ccccc32)CC1
InChIInChI=1S/C23H32N2O3/c1-4-22(26)25-16(3)14-20(19-8-6-7-9-21(19)25)24-18-12-10-17(11-13-18)15-23(27)28-5-2/h6-9,15-16,18,20,24H,4-5,10-14H2,1-3H3/b17-15-/t16-,18?,20+/m0/s1
InChIKeyCHIDYOSPPGFOOP-SMSQNQKLSA-N
MW384.52 g/mol
LogP4.28
Rot. Bonds5

About ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate

ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate (PubChem CID 153348087) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate
PubChem CID153348087
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nameethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate
SMILESCCOC(=O)C=C1CCC(N[C@@H]2C[C@H](C)N(C(=O)CC)c3ccccc32)CC1
InChIInChI=1S/C23H32N2O3/c1-4-22(26)25-16(3)14-20(19-8-6-7-9-21(19)25)24-18-12-10-17(11-13-18)15-23(27)28-5-2/h6-9,15-16,18,20,24H,4-5,10-14H2,1-3H3/b17-15-/t16-,18?,20+/m0/s1
InChIKeyCHIDYOSPPGFOOP-SMSQNQKLSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate?
The IUPAC name of ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate (CID 153348087) is ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate is CCOC(=O)C=C1CCC(N[C@@H]2C[C@H](C)N(C(=O)CC)c3ccccc32)CC1.
What is the InChIKey of ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate?
The InChIKey is CHIDYOSPPGFOOP-SMSQNQKLSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-4-22(26)25-16(3)14-20(19-8-6-7-9-21(19)25)24-18-12-10-17(11-13-18)15-23(27)28-5-2/h6-9,15-16,18,20,24H,4-5,10-14H2,1-3H3/b17-15-/t16-,18?,20+/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate?
ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate has a molecular weight of 384.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexylidene]acetate is sourced from PubChem (CID 153348087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).