methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate

C24H23NO2 — CID 143004699

IUPACmethyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccccc3[C@H]3C4=C(C=C4)CCC[C@@H]23)cc1
InChIInChI=1S/C24H23NO2/c1-27-24(26)17-11-9-16(10-12-17)23-20-7-4-5-15-13-14-18(15)22(20)19-6-2-3-8-21(19)25-23/h2-3,6,8-14,20,22-23,25H,4-5,7H2,1H3/t20-,22-,23-/m1/s1
InChIKeyKBHDOPRJGPEQMI-YMPZKCBVSA-N
MW357.45 g/mol
LogP5.39
Rot. Bonds2

About methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate

methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate (PubChem CID 143004699) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate
PubChem CID143004699
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Namemethyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccccc3[C@H]3C4=C(C=C4)CCC[C@@H]23)cc1
InChIInChI=1S/C24H23NO2/c1-27-24(26)17-11-9-16(10-12-17)23-20-7-4-5-15-13-14-18(15)22(20)19-6-2-3-8-21(19)25-23/h2-3,6,8-14,20,22-23,25H,4-5,7H2,1H3/t20-,22-,23-/m1/s1
InChIKeyKBHDOPRJGPEQMI-YMPZKCBVSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3aR,4S,9bR)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111446
methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
CID 154081190
methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
CID 7479287
methyl 4-[(3aR,4S,9bS)-8-[(2-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 53298041
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
2-[(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetic acid
CID 7304995
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
(4aS,5R,10bS)-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11369917
methyl 4-[(3aR,4S,9bR)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111448
4-[(3aS,4R,9bR)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235770
4-[(3aS,4R,9bS)-8-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 7235772
methyl 4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 17238073

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate?
The IUPAC name of methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate (CID 143004699) is methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate?
The canonical SMILES for methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccccc3[C@H]3C4=C(C=C4)CCC[C@@H]23)cc1.
What is the InChIKey of methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate?
The InChIKey is KBHDOPRJGPEQMI-YMPZKCBVSA-N. The full InChI is InChI=1S/C24H23NO2/c1-27-24(26)17-11-9-16(10-12-17)23-20-7-4-5-15-13-14-18(15)22(20)19-6-2-3-8-21(19)25-23/h2-3,6,8-14,20,22-23,25H,4-5,7H2,1H3/t20-,22-,23-/m1/s1.
What are the key properties of methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate?
methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate has a molecular weight of 357.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate is sourced from PubChem (CID 143004699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).