ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C29H29NO3 — CID 6967117

IUPACethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C29H29NO3/c1-5-33-28(32)24-17(2)30-22-15-29(3,4)16-23(31)26(22)27(24)25-20-12-8-6-10-18(20)14-19-11-7-9-13-21(19)25/h6-14,24,27H,5,15-16H2,1-4H3/t24?,27-/m0/s1
InChIKeySZCOPUADNISGJO-WKDCXCOVSA-N
MW439.56 g/mol
LogP6.37
Rot. Bonds3

About ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6967117) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6967117
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Nameethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c2ccccc2cc2ccccc12
InChIInChI=1S/C29H29NO3/c1-5-33-28(32)24-17(2)30-22-15-29(3,4)16-23(31)26(22)27(24)25-20-12-8-6-10-18(20)14-19-11-7-9-13-21(19)25/h6-14,24,27H,5,15-16H2,1-4H3/t24?,27-/m0/s1
InChIKeySZCOPUADNISGJO-WKDCXCOVSA-N
XLogP6.37
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6970993
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
ethyl (4R)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7426878
ethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960393
propan-2-yl (4R)-2,7,7-trimethyl-4-naphthalen-1-yl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6968622
ethyl (4S)-4-(5-tert-butylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6960542
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966457
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
ethyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085842
butyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085847
pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085691

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6967117) is ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SZCOPUADNISGJO-WKDCXCOVSA-N. The full InChI is InChI=1S/C29H29NO3/c1-5-33-28(32)24-17(2)30-22-15-29(3,4)16-23(31)26(22)27(24)25-20-12-8-6-10-18(20)14-19-11-7-9-13-21(19)25/h6-14,24,27H,5,15-16H2,1-4H3/t24?,27-/m0/s1.
What are the key properties of ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6967117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).