cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C30H31NO5 — CID 4117215

IUPACcyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc3c(c2)OCO3)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C30H31NO5/c1-18-27(30(33)36-22-10-6-3-7-11-22)28(20-12-13-25-26(16-20)35-17-34-25)29-23(31-18)14-21(15-24(29)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-14,16,21-22,28-29,31H,3,6-7,10-11,15,17H2,1H3
InChIKeyFBLPXJLHDFJVSA-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.51
Rot. Bonds4

About cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4117215) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4117215
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Namecyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC2CCCCC2)C(c2ccc3c(c2)OCO3)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C30H31NO5/c1-18-27(30(33)36-22-10-6-3-7-11-22)28(20-12-13-25-26(16-20)35-17-34-25)29-23(31-18)14-21(15-24(29)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-14,16,21-22,28-29,31H,3,6-7,10-11,15,17H2,1H3
InChIKeyFBLPXJLHDFJVSA-UHFFFAOYSA-N
XLogP5.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
cyclohexyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4048218
methyl 4-(1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4099191
2-methylpropyl 4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3488270
cycloheptyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099491
cyclohexyl (4S)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099408
cyclopentyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123344
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
cycloheptyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4233053
cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969446
cyclohexyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069321
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4117215) is cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCC2)C(c2ccc3c(c2)OCO3)C2C(=O)CC(c3ccccc3)C=C2N1.
What is the InChIKey of cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FBLPXJLHDFJVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-18-27(30(33)36-22-10-6-3-7-11-22)28(20-12-13-25-26(16-20)35-17-34-25)29-23(31-18)14-21(15-24(29)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-14,16,21-22,28-29,31H,3,6-7,10-11,15,17H2,1H3.
What are the key properties of cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4117215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).