cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H31NO5 — CID 6969446

IUPACcyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc3c(c2)OCO3)C1C(=O)OC1CCCCC1
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/h2,4-5,8-9,12-13,16,21-22,27-28H,3,6-7,10-11,14-15,17H2,1H3/t21-,27?,28-/m0/s1
InChIKeyGTDCFLBSMJTOST-GHSRMECKSA-N
MW485.58 g/mol
LogP5.87
Rot. Bonds4

About cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6969446) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6969446
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Namecyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc3c(c2)OCO3)C1C(=O)OC1CCCCC1
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/h2,4-5,8-9,12-13,16,21-22,27-28H,3,6-7,10-11,14-15,17H2,1H3/t21-,27?,28-/m0/s1
InChIKeyGTDCFLBSMJTOST-GHSRMECKSA-N
XLogP5.87
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

cyclohexyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230192
cyclopentyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969100
cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966555
cyclohexyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969449
cyclohexyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7869965
propyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088607
cyclopentyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968234
cyclohexyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089641
cyclopentyl 7-(4-ethylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 91589266
cyclohexyl (4R,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894760
cyclopentyl (4S,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968213
cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 90983974

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 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) is cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc3c(c2)OCO3)C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is GTDCFLBSMJTOST-GHSRMECKSA-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/h2,4-5,8-9,12-13,16,21-22,27-28H,3,6-7,10-11,14-15,17H2,1H3/t21-,27?,28-/m0/s1.
What are the key properties of cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6969446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).