cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate

C24H33NO4 — CID 58497701

IUPACcis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C24H33NO4/c1-23(2)20-14-17-18(9-6-10-19(17)26)24(23,3)11-12-25(20)21(27)15-7-5-8-16(13-15)22(28)29-4/h6,9-10,15-16,20,26H,5,7-8,11-14H2,1-4H3/t15-,16+,20-,24+/m1/s1
InChIKeyBMFJHWYMPFMIOD-ZTBQPFKDSA-N
MW399.53 g/mol
LogP3.81
Rot. Bonds2

About cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate (PubChem CID 58497701) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate
PubChem CID58497701
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Namecis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C24H33NO4/c1-23(2)20-14-17-18(9-6-10-19(17)26)24(23,3)11-12-25(20)21(27)15-7-5-8-16(13-15)22(28)29-4/h6,9-10,15-16,20,26H,5,7-8,11-14H2,1-4H3/t15-,16+,20-,24+/m1/s1
InChIKeyBMFJHWYMPFMIOD-ZTBQPFKDSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-(8-Hydroxy-6,11-dimethyl-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocin-3-ylmethyl)-1-phenyl-cyclopropanecarboxylic acid methyl ester
CID 16052909
ethyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162649449
methyl 3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162654878
(1S,9R,10R)-3,6-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carbaldehyde
CID 52947353
trans-methyl (1R,2R)-2-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate
CID 44297993
[(1S)-2-[[(1S,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropyl]methyl acetate
CID 44363169
cis-methyl (1R,2S)-2-[[(1R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxylate
CID 71720846
methyl 3-[(1R,5S,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162645882
methyl 3-[(1S,5R,9S)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoate
CID 162649198
3-[(1S,5R,9R)-5-(3-hydroxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-yl]propanoic acid
CID 162660937
Cyclopentyl-[(2R,6S)-10-hydroxy-6,11,11-trimethyl-1,2,5,6-tetrahydro-4H-2,6-methano-benzo[d]azocin-3-yl]-methanone
CID 44538092
cycloheptyl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 44538096

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate (CID 58497701) is cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is BMFJHWYMPFMIOD-ZTBQPFKDSA-N. The full InChI is InChI=1S/C24H33NO4/c1-23(2)20-14-17-18(9-6-10-19(17)26)24(23,3)11-12-25(20)21(27)15-7-5-8-16(13-15)22(28)29-4/h6,9-10,15-16,20,26H,5,7-8,11-14H2,1-4H3/t15-,16+,20-,24+/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58497701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).