methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate

C27H27NO3 — CID 143004698

IUPACmethyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@@H]3CCCOC3c3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C27H27NO3/c1-30-27(29)21-15-13-20(14-16-21)25-23-11-7-17-31-26(23)22-10-5-6-12-24(22)28(25)18-19-8-3-2-4-9-19/h2-6,8-10,12-16,23,25-26H,7,11,17-18H2,1H3/t23-,25+,26?/m0/s1
InChIKeyMYCGQOICFMPKHT-DFYOXDBWSA-N
MW413.52 g/mol
LogP5.70
Rot. Bonds4

About methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate

methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate (PubChem CID 143004698) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
PubChem CID143004698
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Namemethyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@@H]3CCCOC3c3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C27H27NO3/c1-30-27(29)21-15-13-20(14-16-21)25-23-11-7-17-31-26(23)22-10-5-6-12-24(22)28(25)18-19-8-3-2-4-9-19/h2-6,8-10,12-16,23,25-26H,7,11,17-18H2,1H3/t23-,25+,26?/m0/s1
InChIKeyMYCGQOICFMPKHT-DFYOXDBWSA-N
XLogP5.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
CID 143004694
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 4-[(2R)-1-benzyl-3-(4-methylphenyl)-4-oxo-2H-quinazolin-2-yl]benzoate
CID 126174117
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
1-[(4aS,5R,10bS)-9-tert-butyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-6-yl]ethanone
CID 58956747
methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25094643

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
The IUPAC name of methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate (CID 143004698) is methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate is COC(=O)c1ccc([C@@H]2[C@@H]3CCCOC3c3ccccc3N2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
The InChIKey is MYCGQOICFMPKHT-DFYOXDBWSA-N. The full InChI is InChI=1S/C27H27NO3/c1-30-27(29)21-15-13-20(14-16-21)25-23-11-7-17-31-26(23)22-10-5-6-12-24(22)28(25)18-19-8-3-2-4-9-19/h2-6,8-10,12-16,23,25-26H,7,11,17-18H2,1H3/t23-,25+,26?/m0/s1.
What are the key properties of methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate has a molecular weight of 413.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate is sourced from PubChem (CID 143004698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).