2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C30H28N2O3 — CID 4083485

IUPAC2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2cccnc2)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C30H28N2O3/c1-20-27(30(34)35-16-14-21-9-4-2-5-10-21)28(23-13-8-15-31-19-23)29-25(32-20)17-24(18-26(29)33)22-11-6-3-7-12-22/h2-13,15,17,19,24,28-29,32H,14,16,18H2,1H3
InChIKeyRQAIAKWEGXWWLN-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.09
Rot. Bonds6

About 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4083485) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4083485
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2cccnc2)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C30H28N2O3/c1-20-27(30(34)35-16-14-21-9-4-2-5-10-21)28(23-13-8-15-31-19-23)29-25(32-20)17-24(18-26(29)33)22-11-6-3-7-12-22/h2-13,15,17,19,24,28-29,32H,14,16,18H2,1H3
InChIKeyRQAIAKWEGXWWLN-UHFFFAOYSA-N
XLogP5.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864985
ethyl 7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4220492
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4750732
2-methoxyethyl 7-(2-chlorophenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3566577
2-phenylethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3728094
2-phenylethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038031
methyl 2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3431532
cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
ethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4289319

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4083485) is 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2cccnc2)C2C(=O)CC(c3ccccc3)C=C2N1.
What is the InChIKey of 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is RQAIAKWEGXWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-20-27(30(34)35-16-14-21-9-4-2-5-10-21)28(23-13-8-15-31-19-23)29-25(32-20)17-24(18-26(29)33)22-11-6-3-7-12-22/h2-13,15,17,19,24,28-29,32H,14,16,18H2,1H3.
What are the key properties of 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4083485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).