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

C21H23NO3 — CID 143004694

IUPACmethyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3CCCO[C@@H]3c3ccccc3N2C)cc1
InChIInChI=1S/C21H23NO3/c1-22-18-8-4-3-6-16(18)20-17(7-5-13-25-20)19(22)14-9-11-15(12-10-14)21(23)24-2/h3-4,6,8-12,17,19-20H,5,7,13H2,1-2H3/t17?,19-,20-/m1/s1
InChIKeyDOLJSNITCCHWER-IPNZSQQUSA-N
MW337.42 g/mol
LogP4.13
Rot. Bonds2

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

methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate (PubChem CID 143004694) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
PubChem CID143004694
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Namemethyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3CCCO[C@@H]3c3ccccc3N2C)cc1
InChIInChI=1S/C21H23NO3/c1-22-18-8-4-3-6-16(18)20-17(7-5-13-25-20)19(22)14-9-11-15(12-10-14)21(23)24-2/h3-4,6,8-12,17,19-20H,5,7,13H2,1-2H3/t17?,19-,20-/m1/s1
InChIKeyDOLJSNITCCHWER-IPNZSQQUSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 4-[(4aS,5S)-6-benzyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate
CID 143004698
6,9-dimethyl-5-phenyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinoline
CID 58956399
methyl 4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-2-yl]benzoate
CID 102064566
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 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
CID 50813332
methyl 8-phenyl-13-oxa-4-thia-7-azatricyclo[7.4.0.02,6]trideca-2,5-diene-5-carboxylate
CID 25094643
methyl 4-(1-prop-2-enoyl-2,3-dihydroindol-3-yl)benzoate
CID 89003375
methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
CID 44591564
methyl 4-(5,7,7,10,10-pentamethyl-8,9,12,13-tetrahydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 10647393
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate (CID 143004694) is methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate is COC(=O)c1ccc([C@@H]2C3CCCO[C@@H]3c3ccccc3N2C)cc1.
What is the InChIKey of methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
The InChIKey is DOLJSNITCCHWER-IPNZSQQUSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22-18-8-4-3-6-16(18)20-17(7-5-13-25-20)19(22)14-9-11-15(12-10-14)21(23)24-2/h3-4,6,8-12,17,19-20H,5,7,13H2,1-2H3/t17?,19-,20-/m1/s1.
What are the key properties of methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate?
methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate has a molecular weight of 337.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,10bS)-6-methyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]quinolin-5-yl]benzoate is sourced from PubChem (CID 143004694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).