methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate

C17H25NO3 — CID 162900480

IUPACmethyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C2C[C@@H]3CN4CCC[C@H]([C@H](O)C1)[C@]24C[C@@H]3C
InChIInChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/t10-,11+,13+,15+,17+/m0/s1
InChIKeyQLVYEQJRDUIHRS-MRYGCYLCSA-N
MW291.39 g/mol
LogP1.73
Rot. Bonds1

About methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate

methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate (PubChem CID 162900480) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
PubChem CID162900480
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate
SMILESCOC(=O)C1=C2C[C@@H]3CN4CCC[C@H]([C@H](O)C1)[C@]24C[C@@H]3C
InChIInChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/t10-,11+,13+,15+,17+/m0/s1
InChIKeyQLVYEQJRDUIHRS-MRYGCYLCSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
The IUPAC name of methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate (CID 162900480) is methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate.
What is the SMILES notation for methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
The canonical SMILES for methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate is COC(=O)C1=C2C[C@@H]3CN4CCC[C@H]([C@H](O)C1)[C@]24C[C@@H]3C.
What is the InChIKey of methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
The InChIKey is QLVYEQJRDUIHRS-MRYGCYLCSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/t10-,11+,13+,15+,17+/m0/s1.
What are the key properties of methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate?
methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7S,8R,12R,14S)-8-hydroxy-14-methyl-3-azatetracyclo[9.3.1.03,12.07,12]pentadec-10-ene-10-carboxylate is sourced from PubChem (CID 162900480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).